4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]benzamide

• ChemBase编号: 858786
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(c(nc(cc1c1ccc(C(=O)N)cc1)c1ncc(cc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)N)c1ccc(cn1)C
• InChI: InChI=1S/C19H15N5O/c1-11-2-7-16(23-10-11)17-8-14(15(9-20)18(21)24-17)12-3-5-13(6-4-12)19(22)25/h2-8,10H,1H3,(H2,21,24)(H2,22,25)
• InChIKey: BHSFVJZVENPZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]benzamide
• 别名: 4-(6-amino-5-cyano-5'-methyl-2,2'-bipyridin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.33498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5867815
• LogD (pH = 7.4): 2.5897045
• Log P: 2.5897417
• 摩尔折射率: 96.1277 cm^3
• 极化性: 38.044827 Å^3
• 极化表面积: 118.68 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: 2
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 118.68 Å^2
• 可自由旋转的化学键: 3