2-ethoxy-5-(2-{[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 820722
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(c2nc(ncc2)NCc2c(cncc2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccncc1C
• InChI: InChI=1S/C20H20N4O3/c1-3-27-18-5-4-14(10-16(18)19(25)26)17-7-9-22-20(24-17)23-12-15-6-8-21-11-13(15)2/h4-11H,3,12H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: FDZMPLHYMWMKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3687272
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6831245
• LogD (pH = 7.4): 0.22046082
• Log P: 1.8307819
• 摩尔折射率: 103.5912 cm^3
• 极化性: 39.606247 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7