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

• ChemBase编号: 840752
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCc1ccccn1
• InChI: InChI=1S/C16H17N7O2/c24-15(19-7-3-5-12-4-1-2-6-18-12)13-8-20-14(22-16(13)25)9-23-11-17-10-21-23/h1-2,4,6,8,10-11H,3,5,7,9H2,(H,19,24)(H,20,22,25)
• InChIKey: YMSLACDWADXABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.90435165
• LogD (pH = 7.4): 0.9514171
• Log P: 0.9522376
• 摩尔折射率: 102.5805 cm^3
• 极化性: 33.557705 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: -0.39
• LOG S: -1.35
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 7