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

• ChemBase编号: 746174
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1(c(nnc1)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-2-23-10-20-22-14(23)5-8-19-16-18-7-4-12(21-16)13-9-11(15(24)25)3-6-17-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,24,25)(H,18,19,21)
• InChIKey: GRAQPFHFYMWTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7251604
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3102301
• LogD (pH = 7.4): -2.750061
• Log P: -0.013988357
• 摩尔折射率: 93.8089 cm^3
• 极化性: 34.826942 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: 0.64
• LOG S: -2.22
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7