2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 493740
• 分子式: C14H14N8O
• 平均质量: 310.31396
• 单一同位素质量: 310.12905711
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H14N8O/c1-9(12-19-21-22-20-12)17-13(23)10-7-15-14(16-8-10)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,23)(H,15,16,18)(H,19,20,21,22)
• InChIKey: VTTDRXKKMKSNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(1H-tetrazol-5-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.0460844
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.37473717
• LogD (pH = 7.4): -0.73918784
• Log P: 0.8649573
• 摩尔折射率: 85.8237 cm^3
• 极化性: 30.513285 Å^3
• 极化表面积: 121.37 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: 6
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.71
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 5