2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 780608
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(CN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)CN(C)C)CC(CC2)N
• InChI: InChI=1S/C19H23N5/c1-24(2)11-12-4-3-5-13(8-12)18-15-9-14(21)6-7-17(15)23-19(22)16(18)10-20/h3-5,8,14H,6-7,9,11,21H2,1-2H3,(H2,22,23)
• InChIKey: NHGJGXWGQAYCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-{3-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.456537
• LogD (pH = 7.4): -2.3357902
• Log P: 1.7983931
• Molar Refractivity: 98.7009 cm^3
• Polarizability: 38.460773 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -2.91
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 3