1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 714118
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H26N8O2/c1-13-19-15(10-17(27)20-13)14-4-8-25(9-5-14)18(28)12-26-16(21-22-23-26)11-24-6-2-3-7-24/h10,14H,2-9,11-12H2,1H3,(H,19,20,27)
• InChIKey: YVVHADCLQGPOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-methyl-6-(1-{[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.00101
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.55549085
• LogD (pH = 7.4): 0.304715
• Log P: 0.34085554
• 摩尔折射率: 116.6163 cm^3
• 极化性: 39.018246 Å^3
• 极化表面积: 113.16 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: 8
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.58
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 5