4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 657634
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)19-21-9-8-16(22-19)14-23-10-12-24(13-11-23)20(25)17-6-4-5-7-18(17)26-3/h4-9,15H,10-14H2,1-3H3
• InChIKey: UFEICIBLYFORPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3773525
• LogD (pH = 7.4): 2.5035386
• Log P: 2.5054097
• 摩尔折射率: 102.0236 cm^3
• 极化性: 38.934124 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5