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

• ChemBase编号: 318104
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c(n(nc1C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-10-20-11(2)23(22-10)8-7-19-16-18-6-4-13(21-16)14-9-12(15(24)25)3-5-17-14/h3-6,9H,7-8H2,1-2H3,(H,24,25)(H,18,19,21)
• InChIKey: PITMTKNKLZTLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7331858
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7416649
• LogD (pH = 7.4): -2.2187116
• Log P: 0.5523863
• 摩尔折射率: 103.5852 cm^3
• 极化性: 34.740112 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.98
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6