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

• ChemBase编号: 578436
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)C)CC1)C)c1c(ncnc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H22N4O/c1-13-4-6-16(7-5-13)21-8-9-22(14(2)11-21)18(23)17-10-19-12-20-15(17)3/h4-7,10,12,14H,8-9,11H2,1-3H3
• InChIKey: QOXPUECMVOFXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-5-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrimidine
• 别名: 4-methyl-5-{[2-methyl-4-(4-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): 2.133382
• LogD (pH = 7.4): 2.1471558
• Log P: 2.1473343
• 摩尔折射率: 92.1942 cm^3
• 极化性: 34.115494 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: 1.04
• LOG S: -2.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2