2-(2-{[(3-chlorophenyl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 631561
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H15ClN4O2/c1-23(11-12-3-2-4-14(19)9-12)18-21-8-6-15(22-18)16-10-13(17(24)25)5-7-20-16/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: FWSHWSAKVNQNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3-chlorophenyl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(3-chlorophenyl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[(3-chlorobenzyl)(methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6458364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1161838
• LogD (pH = 7.4): 0.6766954
• Log P: 3.7408946
• 摩尔折射率: 96.0058 cm^3
• 极化性: 37.20319 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.2
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5