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

• ChemBase编号: 792194
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-14-4-5-17(10-15(14)2)12-25-8-9-26(13-20(25)27)22(28)19-11-23-21(18-6-7-18)24-16(19)3/h4-5,10-11,18H,6-9,12-13H2,1-3H3
• InChIKey: LGACJUSPZQNMBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4747694
• LogD (pH = 7.4): 2.4748623
• Log P: 2.4748635
• 摩尔折射率: 108.6354 cm^3
• 极化性: 40.671173 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4