2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 453599
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H24N8O2/c1-12-18-13(8-15(25)19-12)9-17-16(26)11-24-14(20-21-22-24)10-23-6-4-2-3-5-7-23/h8H,2-7,9-11H2,1H3,(H,17,26)(H,18,19,25)
• InChIKey: CHWPCFHEPMSVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.917975
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8020177
• LogD (pH = 7.4): 0.33482492
• Log P: 0.41192523
• 摩尔折射率: 108.6243 cm^3
• 极化性: 36.0708 Å^3
• 极化表面积: 121.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.13
• 极化表面积: 121.95 Å^2
• 可自由旋转的化学键: 6