2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 776156
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1c(C#N)c(N)nc2c1CNCC2)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-23-14-6-9(18)5-10(16(14)24-2)15-11(7-19)17(20)22-13-3-4-21-8-12(13)15/h5-6,21H,3-4,8H2,1-2H3,(H2,20,22)
• InChIKey: ZATHDJWDEBWUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.426073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1589509
• LogD (pH = 7.4): 0.19298767
• Log P: 1.9411894
• 摩尔折射率: 93.4838 cm^3
• 极化性: 36.497025 Å^3
• 极化表面积: 93.19 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: 2.24
• LOG S: -2.88
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3