5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 557028
• 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)c3cc(OC)ccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-13-17(12-20-14(2)21-13)19(25)23-9-7-22(8-10-23)18(24)15-5-4-6-16(11-15)26-3/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: NXXJWKJEZHTUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[4-(3-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): 0.6780083
• LogD (pH = 7.4): 0.6782579
• Log P: 0.6782611
• 摩尔折射率: 98.265 cm^3
• 极化性: 36.51992 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: -0.26
• LOG S: -2.87
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3