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

• ChemBase编号: 686773
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(2-chloro-3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8725442
• LogD (pH = 7.4): -0.30488053
• Log P: 2.1456985
• 摩尔折射率: 97.8894 cm^3
• 极化性: 38.2916 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.51
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3