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

• ChemBase编号: 419264
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(n(cnn1)CCC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCn1cnnc1CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H17N7O2/c1-2-7-23-10-20-22-14(23)9-19-16-18-6-4-12(21-16)13-8-11(15(24)25)3-5-17-13/h3-6,8,10H,2,7,9H2,1H3,(H,24,25)(H,18,19,21)
• InChIKey: NYUWNRWPTDHACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6720498
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0255289
• LogD (pH = 7.4): -2.465118
• Log P: 0.51703936
• 摩尔折射率: 93.6335 cm^3
• 极化性: 34.90114 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: 1.0
• LOG S: -2.53
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7