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

• ChemBase编号: 757580
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H20N4O4/c1-12-4-6-13(7-5-12)22-9-8-21(11-16(22)24)17(25)14-10-15(23)20(3)18(26)19(14)2/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: IETWCZCSUIVIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29377
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02165525
• LogD (pH = 7.4): -0.021655189
• Log P: -0.021655131
• 摩尔折射率: 95.2336 cm^3
• 极化性: 35.54491 Å^3
• 极化表面积: 81.24 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: 0
• Log P: 0.86
• LOG S: -2.53
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 2