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

• ChemBase ID: 617193
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1c(C#N)c(N)nc2c1CC(N)CC2)Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-24-15-6-9(19)5-12(17(15)25-2)16-11-7-10(21)3-4-14(11)23-18(22)13(16)8-20/h5-6,10H,3-4,7,21H2,1-2H3,(H2,22,23)
• InChIKey: WQFVYDNBPIMZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.87219715
• LogD (pH = 7.4): -0.3006411
• Log P: 2.1456985
• Molar Refractivity: 97.8894 cm^3
• Polarizability: 38.26215 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: 2.93
• LOG S: -3.58
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 3