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

• ChemBase编号: 520072
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cn2c(=O)[nH]c(=O)cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-13-4-3-5-15(10-13)11-21-8-9-23(14(2)18(21)26)17(25)12-22-7-6-16(24)20-19(22)27/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,20,24,27)
• InChIKey: GKIWADJPIGXLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2402802
• LogD (pH = 7.4): 0.23837703
• Log P: 0.24030453
• 摩尔折射率: 98.4451 cm^3
• 极化性: 37.385696 Å^3
• 极化表面积: 90.03 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: 1.96
• LOG S: -3.58
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4