2-{4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 818310
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c(nc(cc1c1ccc(OCC(=O)N)cc1)c1ncc(cc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)OCC(=O)N)c1ccc(cn1)C
• InChI: InChI=1S/C20H17N5O2/c1-12-2-7-17(24-10-12)18-8-15(16(9-21)20(23)25-18)13-3-5-14(6-4-13)27-11-19(22)26/h2-8,10H,11H2,1H3,(H2,22,26)(H2,23,25)
• InChIKey: QQAWFOJKMSVRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.534066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.249472
• LogD (pH = 7.4): 2.252433
• Log P: 2.252471
• 摩尔折射率: 101.4193 cm^3
• 极化性: 40.758163 Å^3
• 极化表面积: 127.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.95
• 极化表面积: 127.91 Å^2
• 可自由旋转的化学键: 5