N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 340075
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c1(c2ncc(CNC(=O)C)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CNC(=O)C)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-9(19)16-6-10-3-4-13(17-7-10)11-5-14(20-2)18-8-12(11)15/h3-5,7-8H,6H2,1-2H3,(H,16,19)
• InChIKey: MZGHRWIUPWRJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-[(5'-chloro-2'-methoxy-2,4'-bipyridin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.18547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5541772
• LogD (pH = 7.4): 1.5563942
• Log P: 1.5564226
• 摩尔折射率: 76.0071 cm^3
• 极化性: 30.623556 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: 1.03
• LOG S: -2.21
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4