2-(2-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 859131
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(ncnn1CC)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CCn1ncnc1C(Nc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H17N7O2/c1-3-23-14(19-9-20-23)10(2)21-16-18-7-5-12(22-16)13-8-11(15(24)25)4-6-17-13/h4-10H,3H2,1-2H3,(H,24,25)(H,18,21,22)
• InChIKey: KJWRLNBGVKFZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6623106
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.38291728
• LogD (pH = 7.4): -1.8224148
• Log P: 1.1944615
• 摩尔折射率: 103.6132 cm^3
• 极化性: 34.892235 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: 0.82
• LOG S: -2.38
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6