2-(2-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 371289
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(n(nc1C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N7O2/c1-11-21-12(2)24(23-11)9-3-6-19-17-20-8-5-14(22-17)15-10-13(16(25)26)4-7-18-15/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,25,26)(H,19,20,22)
• InChIKey: SPVQIZJETOGMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7369442
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6686057
• LogD (pH = 7.4): -2.1456316
• Log P: 0.62367296
• 摩尔折射率: 108.4506 cm^3
• 极化性: 36.575752 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.27
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7