ethyl 4-[6-methyl-2-oxo-4-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 855084
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C1(=C(NC(=O)NC1C(C)C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1=C(C)NC(=O)NC1C(C)C
• InChI: InChI=1S/C16H26N4O4/c1-5-24-16(23)20-8-6-19(7-9-20)14(21)12-11(4)17-15(22)18-13(12)10(2)3/h10,13H,5-9H2,1-4H3,(H2,17,18,22)
• InChIKey: NFQKWYBQUPIWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-methyl-2-oxo-4-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-isopropyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4-isopropyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.71018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2853823
• LogD (pH = 7.4): -0.2853823
• Log P: -0.2853804
• 摩尔折射率: 89.3569 cm^3
• 极化性: 34.04164 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.36
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4