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

• ChemBase编号: 695345
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)c2cnc(nc2)c2ccncc2)ccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H14N8O/c27-18(15-10-20-16(21-11-15)13-4-6-19-7-5-13)22-9-12-2-1-3-14(8-12)17-23-25-26-24-17/h1-8,10-11H,9H2,(H,22,27)(H,23,24,25,26)
• InChIKey: WXSNXMKXRSWVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2980056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19070971
• LogD (pH = 7.4): -0.2767477
• Log P: 1.0493383
• 摩尔折射率: 121.9264 cm^3
• 极化性: 37.527378 Å^3
• 极化表面积: 122.23 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: 1.2
• LOG S: -2.84
• 极化表面积: 122.23 Å^2
• 可自由旋转的化学键: 5