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

• ChemBase编号: 740614
• 分子式: C11H14N8O
• 平均质量: 274.28186
• 单一同位素质量: 274.12905711
• SMILES: n1nc([nH]n1)CNC(=O)c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C11H14N8O/c20-10(12-7-9-15-17-18-16-9)8-5-13-11(14-6-8)19-3-1-2-4-19/h5-6H,1-4,7H2,(H,12,20)(H,15,16,17,18)
• InChIKey: LVVGDXVCCNPWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1133127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.831291
• LogD (pH = 7.4): -2.2327807
• Log P: -0.62989146
• 摩尔折射率: 74.8132 cm^3
• 极化性: 25.790379 Å^3
• 极化表面积: 112.58 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: 2
• Log P: -0.3
• LOG S: -2.25
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4