2-methyl-5-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 791924
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-13-3-5-15(6-4-13)11-22-7-8-23(12-18(22)25)17(24)9-16-10-20-14(2)21-19(16)26/h3-6,10H,7-9,11-12H2,1-2H3,(H,20,21,26)
• InChIKey: CSYOHRZGZKCMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16413346
• LogD (pH = 7.4): -0.1696138
• Log P: -0.16403465
• 摩尔折射率: 96.9738 cm^3
• 极化性: 36.867653 Å^3
• 极化表面积: 82.08 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: 0.5
• LOG S: -2.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4