2-ethyl-5-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 720127
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)CC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cnc(nc1)CC
• InChI: InChI=1S/C19H24N4O2/c1-3-18-20-12-15(13-21-18)14-22-8-10-23(11-9-22)19(24)16-4-6-17(25-2)7-5-16/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: AXGBWDUYRWFUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(4-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): 1.3501016
• LogD (pH = 7.4): 1.7994694
• Log P: 1.8096377
• 摩尔折射率: 97.9713 cm^3
• 极化性: 37.09071 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: 0.68
• LOG S: -2.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5