2-(2-{[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 452823
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(Nc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H17FN4O3/c1-11(12-3-4-17(27-2)14(20)9-12)23-19-22-8-6-15(24-19)16-10-13(18(25)26)5-7-21-16/h3-11H,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: KNQDGKNBGVRMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6642072
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2786385
• LogD (pH = 7.4): -0.16086765
• Log P: 2.856045
• 摩尔折射率: 98.0646 cm^3
• 极化性: 37.53386 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6