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

• ChemBase编号: 841745
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H20N4O3/c1-3-27-18-7-5-4-6-15(18)13-24(2)20-22-11-9-16(23-20)17-12-14(19(25)26)8-10-21-17/h4-12H,3,13H2,1-2H3,(H,25,26)
• InChIKey: GVUNHPRGTQAMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6457179
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7112747
• LogD (pH = 7.4): 0.2717865
• Log P: 3.3363035
• 摩尔折射率: 102.4128 cm^3
• 极化性: 39.696434 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.14
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7