2-amino-4-(2-chloro-4-hydroxyphenyl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 581933
• 分子式: C18H13ClN4O
• 平均质量: 336.77502
• 单一同位素质量: 336.07778874
• SMILES: c1(c(c(nc(c1C)c1ncccc1)N)C#N)c1c(cc(cc1)O)Cl
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1Cl)O)C)c1ccccn1
• InChI: InChI=1S/C18H13ClN4O/c1-10-16(12-6-5-11(24)8-14(12)19)13(9-20)18(21)23-17(10)15-4-2-3-7-22-15/h2-8,24H,1H3,(H2,21,23)
• InChIKey: OXONKSVDTLTJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7449613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.036397
• LogD (pH = 7.4): 3.8788877
• Log P: 4.039581
• 摩尔折射率: 93.835 cm^3
• 极化性: 37.668827 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.55
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2