2-(2-{[(4,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 825835
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O2/c1-11-7-12(2)21-9-14(11)10-22-18-20-6-4-15(23-18)16-8-13(17(24)25)3-5-19-16/h3-9H,10H2,1-2H3,(H,24,25)(H,20,22,23)
• InChIKey: NEXRHDVCJALBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(4,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(4,6-dimethylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6678364
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.509912
• LogD (pH = 7.4): -0.47872692
• Log P: 0.5534083
• 摩尔折射率: 94.442 cm^3
• 极化性: 36.125828 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.91
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5