Vatalanib base

The Vatalanib base, with CAS registry number 212141-54-3, has the systematic name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine. Besides this, it is also called N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)- 1-Phthalazinamine. Its classification codes are Enzyme Inhibitors, Protein Kinase Inhibitors and Treatment of tumors. And the chemical formula of this chemical is C₂₀H₁₅ClN₄.

Physical properties of Vatalanib base: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 35.28; (6)ACD/BCF (pH 7.4): 65.49; (7)ACD/KOC (pH 5.5): 373; (8)ACD/KOC (pH 7.4): 692.42; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.91 Å²; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 101.95 cm³; (15)Molar Volume: 260.6 cm³; (16)Polarizability: 40.41×10^-24cm³; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 309.3 °C; (20)Enthalpy of Vaporization: 87.76 kJ/mol; (21)Boiling Point: 587.8 °C at 760 mmHg; (22)Vapour Pressure: 8.48E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)Nc3nnc(c2c3cccc2)Cc4ccncc4
(2)InChI: InChI=1/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
(3)InChIKey: YCOYDOIWSSHVCK-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
(5)Std. InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N