6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 423443
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O4/c1-10-3-5-12(6-4-10)21-8-11(2)20(9-15(21)23)16(24)13-7-14(22)19-17(25)18-13/h3-7,11H,8-9H2,1-2H3,(H2,18,19,22,25)
• InChIKey: OLZFEBXJIXDMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.81207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05264171
• LogD (pH = 7.4): -0.068739116
• Log P: -0.05243224
• 摩尔折射率: 89.859 cm^3
• 极化性: 33.715294 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.21
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2