N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 449131
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H21N7O2/c1-12(17-25-22-11-26(17)13-6-2-3-7-13)23-18(27)14-10-21-16(24-19(14)28)15-8-4-5-9-20-15/h4-5,8-13H,2-3,6-7H2,1H3,(H,23,27)(H,21,24,28)
• InChIKey: PZIKBWGQZMBIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.612762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2225537
• LogD (pH = 7.4): 2.2224345
• Log P: 2.2226944
• 摩尔折射率: 114.7884 cm^3
• 极化性: 39.014442 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.14
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5