1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase编号: 340930
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-5-15(8-13(12)2)10-22-6-7-23(11-17(22)24)19(26)16-9-20-14(3)21-18(16)25/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,21,25)
• InChIKey: SFRGMNYFFGVJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]piperazin-2-one

理论计算性质

Provided by Chembridge

• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 98.9391 cm^3
• 极化性: 36.58872 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.93177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5558577
• LogD (pH = 7.4): 2.555739
• Log P: 2.5558631