2-(5-chloro-2-methoxypyridin-4-yl)-N-ethylpyridine-4-carboxamide

• ChemBase编号: 437585
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c1(c2cc(C(=O)NCC)ccn2)c(cnc(c1)OC)Cl
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1cc(OC)ncc1Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-3-16-14(19)9-4-5-17-12(6-9)10-7-13(20-2)18-8-11(10)15/h4-8H,3H2,1-2H3,(H,16,19)
• InChIKey: JYEFHCNKIBIJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxypyridin-4-yl)-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-(5-chloro-2-methoxypyridin-4-yl)-N-ethylpyridine-4-carboxamide
• 别名: 5'-chloro-N-ethyl-2'-methoxy-2,4'-bipyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0428202
• LogD (pH = 7.4): 2.0429304
• Log P: 2.0429318
• 摩尔折射率: 76.8136 cm^3
• 极化性: 30.415182 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.96
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4