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

• ChemBase编号: 473681
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1C)C(C)C)c1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-14(2)20-22-12-18(17(5)23-20)21(26)25-11-10-24(13-16(25)4)19-9-7-6-8-15(19)3/h6-9,12,14,16H,10-11,13H2,1-5H3
• InChIKey: BSJVLWRNXODLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-isopropyl-4-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): 3.9152625
• LogD (pH = 7.4): 3.9237268
• Log P: 3.923836
• 摩尔折射率: 106.02 cm^3
• 极化性: 39.5641 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3