1-(2-{2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 431469
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H22N4O3/c1-14-4-6-16(7-5-14)12-21-10-11-23(15(2)18(21)25)17(24)13-22-9-3-8-20-19(22)26/h3-9,15H,10-13H2,1-2H3
• InChIKey: ICAMYQDCEPQPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.103092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44918895
• LogD (pH = 7.4): 0.44918907
• Log P: 0.44918907
• 摩尔折射率: 97.5546 cm^3
• 极化性: 36.867653 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4