N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 646246
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: n1(c(nnn1)CNC(=O)c1cnc(nc1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H14N8O/c27-18(14-10-20-17(21-11-14)13-5-4-8-19-9-13)22-12-16-23-24-25-26(16)15-6-2-1-3-7-15/h1-11H,12H2,(H,22,27)
• InChIKey: UTYUBCJRZGMQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.813992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0565917
• LogD (pH = 7.4): 1.0648043
• Log P: 1.0649118
• 摩尔折射率: 110.8261 cm^3
• 极化性: 37.526737 Å^3
• 极化表面积: 111.37 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: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 5