2-{2-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 556414
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1c(CN2C(C(=O)NCC2)C)cccc1
• Canonical SMILES: O=C1NCCN(C1C)Cc1ccccc1c1nc(CCc2ccccc2)cc(=O)[nH]1
• InChI: InChI=1S/C24H26N4O2/c1-17-24(30)25-13-14-28(17)16-19-9-5-6-10-21(19)23-26-20(15-22(29)27-23)12-11-18-7-3-2-4-8-18/h2-10,15,17H,11-14,16H2,1H3,(H,25,30)(H,26,27,29)
• InChIKey: AVPGSOUTCGWZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(2-phenylethyl)-3H-pyrimidin-4-one
• 别名: 2-{2-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-6-(2-phenylethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.059133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9685793
• LogD (pH = 7.4): 2.8353972
• Log P: 2.881411
• 摩尔折射率: 118.9304 cm^3
• 极化性: 44.900955 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6