2,6-diamino-4-[2-(dimethylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 654443
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cnc(nc1)N(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)N(C)C)CC(CC2)N
• InChI: InChI=1S/C16H19N7/c1-23(2)16-20-7-9(8-21-16)14-11-5-10(18)3-4-13(11)22-15(19)12(14)6-17/h7-8,10H,3-5,18H2,1-2H3,(H2,19,22)
• InChIKey: XJCNHOJNDWYFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[2-(dimethylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-[2-(dimethylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-[2-(dimethylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2984023
• LogD (pH = 7.4): -1.7281718
• Log P: 0.7203159
• Molar Refractivity: 91.1971 cm^3
• Polarizability: 34.395424 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -2.22
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 2