2-(ethylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 654536
• 分子式: C9H12N8O
• 平均质量: 248.24458
• 单一同位素质量: 248.11340704
• SMILES: n1nc([nH]n1)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C9H12N8O/c1-2-10-9-12-3-6(4-13-9)8(18)11-5-7-14-16-17-15-7/h3-4H,2,5H2,1H3,(H,11,18)(H,10,12,13)(H,14,15,16,17)
• InChIKey: JWFCHRANZLFZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(1H-tetrazol-5-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.113459
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5155525
• LogD (pH = 7.4): -2.917036
• Log P: -1.3141466
• 摩尔折射率: 67.786 cm^3
• 极化性: 22.85608 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: -1.59
• LOG S: -0.96
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 5