6-(5-chloro-2-methoxypyridin-4-yl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 826457
• 分子式: C13H12ClN3O2
• 平均质量: 277.70628
• 单一同位素质量: 277.06180432
• SMILES: n1c(c2c(cnc(c2)OC)Cl)cccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(n1)c1cc(OC)ncc1Cl
• InChI: InChI=1S/C13H12ClN3O2/c1-15-13(18)11-5-3-4-10(17-11)8-6-12(19-2)16-7-9(8)14/h3-7H,1-2H3,(H,15,18)
• InChIKey: WYSWQUKBFYTWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.07197
• LogD (pH = 7.4): 2.0719743
• Log P: 2.0719743
• 摩尔折射率: 71.693 cm^3
• 极化性: 28.582605 Å^3
• 极化表面积: 64.11 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: 1.56
• LOG S: -2.56
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3