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

• ChemBase编号: 604690
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1)c1c(ncnc1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H22N4O2/c1-13-6-14(2)8-16(7-13)10-22-4-5-23(11-18(22)24)19(25)17-9-20-12-21-15(17)3/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: YQOIDUWSVUGIAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1772598
• LogD (pH = 7.4): 1.1772815
• Log P: 1.1772819
• 摩尔折射率: 96.6118 cm^3
• 极化性: 35.956276 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: 0.5
• LOG S: -2.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3