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

• ChemBase编号: 617193
• 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(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

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(5-chloro-2,3-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): -0.87219715
• LogD (pH = 7.4): -0.3006411
• Log P: 2.1456985
• 摩尔折射率: 97.8894 cm^3
• 极化性: 38.26215 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: 2.93
• LOG S: -3.58
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3