2-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 856208
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2cnc(nc2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1)C)c1ccccc1C
• InChI: InChI=1S/C18H22N4O/c1-13-6-4-5-7-17(13)21-8-9-22(14(2)12-21)18(23)16-10-19-15(3)20-11-16/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: KUJIYSYXVDGSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-methyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5289981
• LogD (pH = 7.4): 2.5373688
• Log P: 2.5374765
• 摩尔折射率: 92.2271 cm^3
• 极化性: 34.11723 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2