4-(2,4-dimethylpyrimidine-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 527813
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-4-6-16(7-5-13)11-22-8-9-23(12-18(22)24)19(25)17-10-20-15(3)21-14(17)2/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: IDBRCSWPNRGXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404137
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2596073
• LogD (pH = 7.4): 1.2598565
• Log P: 1.2598596
• 摩尔折射率: 96.195 cm^3
• 极化性: 35.956783 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.32
• LOG S: -3.25
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3