ethyl 3,5-dimethyl-4-[4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 475225
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C19H24N4O4/c1-4-27-19(26)17-11(2)16(12(3)22-17)18(25)23-7-5-13(6-8-23)14-9-15(24)21-10-20-14/h9-10,13,22H,4-8H2,1-3H3,(H,20,21,24)
• InChIKey: QUFNFDULLHRYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[4-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.422049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9290191
• LogD (pH = 7.4): 0.92547196
• Log P: 0.9291106
• 摩尔折射率: 102.7416 cm^3
• 极化性: 37.551506 Å^3
• 极化表面积: 103.86 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 5