2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 848349
• 分子式: C18H12ClFN4O
• 平均质量: 354.7654832
• 单一同位素质量: 354.06836692
• SMILES: c1(c(c2cc(c(c(c2)Cl)OC)F)cc(nc1N)c1ncccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)Cl)OC)c1ccccn1
• InChI: InChI=1S/C18H12ClFN4O/c1-25-17-13(19)6-10(7-14(17)20)11-8-16(15-4-2-3-5-23-15)24-18(22)12(11)9-21/h2-8H,1H3,(H2,22,24)
• InChIKey: GNEFWHZLUDBPAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.032148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8136072
• LogD (pH = 7.4): 3.814741
• Log P: 3.8147554
• 摩尔折射率: 93.4925 cm^3
• 极化性: 37.463154 Å^3
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.73
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3