5-methyl-1-(4-methylphenyl)-4-(2-methylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase编号: 820134
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H20N4O2/c1-12-4-6-16(7-5-12)22-10-13(2)21(11-17(22)23)18(24)15-8-19-14(3)20-9-15/h4-9,13H,10-11H2,1-3H3
• InChIKey: SDXLOVLFEQTPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283273
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3953431
• LogD (pH = 7.4): 1.395361
• Log P: 1.3953612
• 摩尔折射率: 91.1873 cm^3
• 极化性: 34.18534 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2