2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 686773
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C18H19ClN4O2/c1-24-14-6-4-10(16(19)17(14)25-2)15-11-7-9(21)3-5-13(11)23-18(22)12(15)8-20/h4,6,9H,3,5,7,21H2,1-2H3,(H2,22,23)
• InChIKey: HIYFVUDBAFHBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8725442
• LogD (pH = 7.4): -0.30488053
• Log P: 2.1456985
• Molar Refractivity: 97.8894 cm^3
• Polarizability: 38.2916 Å^3
• Polar Surface Area: 107.18 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: 2.85
• LOG S: -3.51
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 3