2-{2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 499740
• 分子式: C17H11Cl2N3O2
• 平均质量: 360.19414
• 单一同位素质量: 359.02283197
• SMILES: c1(Cc2nc(c3cc(C(=O)O)ccn3)ccn2)c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cc1nccc(n1)c1nccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C17H11Cl2N3O2/c18-12-2-1-3-13(19)11(12)9-16-21-7-5-14(22-16)15-8-10(17(23)24)4-6-20-15/h1-8H,9H2,(H,23,24)
• InChIKey: CVBXLWPZEYLNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(2,6-dichlorobenzyl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5895228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3492503
• LogD (pH = 7.4): 0.87167877
• Log P: 4.258733
• 摩尔折射率: 91.1697 cm^3
• 极化性: 36.03987 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.81
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 4