6-(5-chloro-2-methoxypyridin-4-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 862125
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: C(=O)(c1cnc(c2c(cnc(c2)OC)Cl)cc1)N(C)C
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-18(2)14(19)9-4-5-12(16-7-9)10-6-13(20-3)17-8-11(10)15/h4-8H,1-3H3
• InChIKey: UIRWIZPXLJSJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-2-methoxypyridin-4-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(5-chloro-2-methoxypyridin-4-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 5'-chloro-2'-methoxy-N,N-dimethyl-2,4'-bipyridine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9096198
• LogD (pH = 7.4): 1.9097978
• Log P: 1.9098
• 摩尔折射率: 76.9617 cm^3
• 极化性: 30.415428 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 0.94
• LOG S: -2.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3