ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 666751
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H22N4O3/c1-3-23-16(22)20-8-6-19(7-9-20)15(21)13-10-17-14(12-4-5-12)18-11(13)2/h10,12H,3-9H2,1-2H3
• InChIKey: ZVLRUPSVQWYFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8169069
• LogD (pH = 7.4): 0.8170005
• Log P: 0.8170017
• 摩尔折射率: 84.9027 cm^3
• 极化性: 31.992548 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4