6-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 768820
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11-3-4-13(7-12(11)2)9-21-5-6-22(10-16(21)24)17(25)14-8-15(23)20-18(26)19-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H2,19,20,23,26)
• InChIKey: AALQTKNXLWJWQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.110719636
• LogD (pH = 7.4): 0.094641104
• Log P: 0.110928796
• 摩尔折射率: 95.3164 cm^3
• 极化性: 35.480503 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3