5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 380477
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H19N7/c1-12-21-17(23-22-12)15-6-4-8-24(15)11-13-9-19-16(20-10-13)14-5-2-3-7-18-14/h2-3,5,7,9-10,15H,4,6,8,11H2,1H3,(H,21,22,23)
• InChIKey: QCJLSIQKQRNZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 8.360977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3287829
• LogD (pH = 7.4): 2.0362167
• Log P: 2.1067173
• 摩尔折射率: 102.859 cm^3
• 极化性: 35.208477 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.0
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4