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

• ChemBase编号: 846492
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1c(c(C(=O)NC(Cn2ncnc2)C)cnc1c1ncccc1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1ccccn1)Cn1cncn1
• InChI: InChI=1S/C15H15N7O2/c1-10(7-22-9-16-8-19-22)20-14(23)11-6-18-13(21-15(11)24)12-4-2-3-5-17-12/h2-6,8-10H,7H2,1H3,(H,20,23)(H,18,21,24)
• InChIKey: NRMAXOWHFKECQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.620697
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3533798
• LogD (pH = 7.4): 1.3534002
• Log P: 1.3536574
• 摩尔折射率: 108.4593 cm^3
• 极化性: 32.469173 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: -0.2
• LOG S: -2.71
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5