4,6-dimethyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 592408
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-4-6-15(7-5-12)10-22-8-9-23(11-16(22)24)18(25)17-13(2)20-19(26)21-14(17)3/h4-7,13H,8-11H2,1-3H3,(H2,20,21,26)
• InChIKey: JDQXZBZGIISOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4,6-dimethyl-5-{[4-(4-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.711117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.038226824
• LogD (pH = 7.4): -0.03822813
• Log P: -0.038226243
• 摩尔折射率: 99.0528 cm^3
• 极化性: 37.276096 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3