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

• ChemBase编号: 382729
• 分子式: C14H13N7O2
• 平均质量: 311.29872
• 单一同位素质量: 311.11307269
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H13N7O2/c1-8(11-19-14(23)21-20-11)18-13(22)10-6-16-12(17-7-10)9-3-2-4-15-5-9/h2-8H,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: QOCQEOKRBZYKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.382455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.54111594
• LogD (pH = 7.4): 0.50854814
• Log P: 0.54998296
• 摩尔折射率: 91.052 cm^3
• 极化性: 30.533813 Å^3
• 极化表面积: 121.26 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: 3
• Log P: -1.39
• LOG S: -1.59
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 4