4-hydroxy-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 757671
• 分子式: C17H13N7O2S
• 平均质量: 379.39582
• 单一同位素质量: 379.08514369
• SMILES: n1c(n[nH]c1CNC(=O)c1c(nc(nc1)c1sccc1)O)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H13N7O2S/c25-16(11-8-19-15(22-17(11)26)12-2-1-7-27-12)20-9-13-21-14(24-23-13)10-3-5-18-6-4-10/h1-8H,9H2,(H,20,25)(H,19,22,26)(H,21,23,24)
• InChIKey: ZNCFONWCAMUMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7629895
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7275264
• LogD (pH = 7.4): 2.5797641
• Log P: 2.7309926
• 摩尔折射率: 121.3481 cm^3
• 极化性: 37.720917 Å^3
• 极化表面积: 129.57 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: 3
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 5