methyl 4-[4-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 827097
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-12-19-11-15(16(23)20-12)17(24)22-9-7-21(8-10-22)14-5-3-13(4-6-14)18(25)26-2/h3-6,11H,7-10H2,1-2H3,(H,19,20,23)
• InChIKey: AFMXEBWBZRAELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.0107975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46013248
• LogD (pH = 7.4): 0.45098394
• Log P: 0.4602854
• 摩尔折射率: 95.6135 cm^3
• 极化性: 35.80835 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4