2-cyclopropyl-5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 849894
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-13-12-23(16-5-3-4-6-17(16)27-2)9-10-24(13)20(26)15-11-21-18(14-7-8-14)22-19(15)25/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22,25)
• InChIKey: JGMFPWJJNOGRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4950114
• LogD (pH = 7.4): 1.484756
• Log P: 1.4955084
• 摩尔折射率: 101.8694 cm^3
• 极化性: 38.664795 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4