9-phenyl-N,N-dipropan-2-yl-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3,5-diamine 5444-68-8

Details:

【Name】
1-phenyl-N,N'-di(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
【CAS Registry number】
5444-68-8
【Synonyms】
1-phenyl-n,n'
-di(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidine-4,6-diamine
NSC19143
AC1Q4VFK
AC1L5FK7
AR-1C5335
NSC-19143
1-phenyl-4-N,6-N-di(propan-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
【Molecular Formula】
C17H22N6 (Products with the same molecular formula)
【Molecular Weight】
310.3968
【Inchi】
InChI=1/C17H22N6/c1-11(2)19-15-14-10-18-23(13-8-6-5-7-9-13)16(14)22-17(21-15)20-12(3)4/h5-12H,1-4H3,(H2,19,20,21,22)
【Canonical SMILES】
CC(C)NC1=NC(=NC2=C1C=NN2C3=CC=CC=C3)NC(C)C
【MOL File】
5444-68-8.mol
Chemical and Physical Properties
【Density】
1.23g/cm3
【Boiling Point】
453.4°C at 760 mmHg
【Refractive Index】
1.649
【Flash Point】
228°C
【Computed Properties】
Molecular Weight:310.39678 [g/mol]
Molecular Formula:C17H22N6
XLogP3-AA:4.1
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:5
Tautomer Count:12
Exact Mass:310.190595
MonoIsotopic Mass:310.190595
Topological Polar Surface Area:67.7
Heavy Atom Count:23
Formal Charge:0
Complexity:368
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:3
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:13