2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 676381
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H28N8O/c1-14-11-15(2)21-16(20-14)7-8-19-18(27)13-26-17(22-23-24-26)12-25-9-5-3-4-6-10-25/h11H,3-10,12-13H2,1-2H3,(H,19,27)
• InChIKey: WACFROICIPAMDN-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-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.934088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7581926
• LogD (pH = 7.4): 0.37945223
• Log P: 0.4565089
• 摩尔折射率: 115.6208 cm^3
• 极化性: 39.01779 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.87
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7