ethyl 5-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 647889
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C16H19N5O4/c1-2-25-16(24)14-13(19-9-20-14)15(23)21-5-3-4-10(7-21)11-6-12(22)18-8-17-11/h6,8-10H,2-5,7H2,1H3,(H,19,20)(H,17,18,22)
• InChIKey: HWVNADQGSIIBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.390841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49581403
• LogD (pH = 7.4): -0.19682235
• Log P: 0.54326624
• 摩尔折射率: 89.3564 cm^3
• 极化性: 33.277134 Å^3
• 极化表面积: 121.3 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: 7
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.68
• 极化表面积: 121.3 Å^2
• 可自由旋转的化学键: 5