2-ethyl-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 387315
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)c1cnc(nc1)CC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C19H22N4O3/c1-3-17-20-12-15(13-21-17)19(25)23-10-8-22(9-11-23)18(24)14-4-6-16(26-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: JNUIBBVJYRLKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1264908
• LogD (pH = 7.4): 1.126503
• Log P: 1.1265031
• 摩尔折射率: 98.3004 cm^3
• 极化性: 36.594265 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.9
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4