2-amino-4-(5-chloro-2,4-dimethoxyphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 522216
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c1(c(c(nc(c1)c1ncccc1)N)C#N)c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(Cl)c(cc1OC)OC)c1ccccn1
• InChI: InChI=1S/C19H15ClN4O2/c1-25-17-9-18(26-2)14(20)7-12(17)11-8-16(15-5-3-4-6-23-15)24-19(22)13(11)10-21/h3-9H,1-2H3,(H2,22,24)
• InChIKey: XWXAIMHAIKWUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-chloro-2,4-dimethoxyphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-chloro-2,4-dimethoxyphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-chloro-2,4-dimethoxyphenyl)-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.96586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.513266
• LogD (pH = 7.4): 3.5143683
• Log P: 3.5143824
• 摩尔折射率: 99.7393 cm^3
• 极化性: 40.330833 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.92
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4