5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 706094
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(nc(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-13-17(12-20-14(2)21-13)19(25)23-10-8-22(9-11-23)18(24)15-4-6-16(26-3)7-5-15/h4-7,12H,8-11H2,1-3H3
• InChIKey: LBBNJUXUHFLEII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67800826
• LogD (pH = 7.4): 0.6782579
• Log P: 0.6782611
• 摩尔折射率: 98.265 cm^3
• 极化性: 36.51932 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.84
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3