1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 843387
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: c1(nnn[nH]1)C(NC1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H26N8/c1-4-5-14-10-15(19-12(3)18-14)24-8-6-13(7-9-24)17-11(2)16-20-22-23-21-16/h10-11,13,17H,4-9H2,1-3H3,(H,20,21,22,23)
• InChIKey: MUAJOILKOUFBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[1-(1H-tetrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: -0.6881309
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1194375
• LogD (pH = 7.4): 0.10114935
• Log P: 0.210814
• 摩尔折射率: 96.7587 cm^3
• 极化性: 35.24625 Å^3

Provided by Chembridge

• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.47