2-cyclopropyl-5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 538493
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1CCN(C(=O)c2cc(OC)ccc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H22N4O3/c1-27-17-4-2-3-15(11-17)19(25)23-7-9-24(10-8-23)20(26)16-12-21-18(22-13-16)14-5-6-14/h2-4,11-14H,5-10H2,1H3
• InChIKey: CKAOPWDQTDQAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-cyclopropyl-5-{[4-(3-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): 1.1927235
• LogD (pH = 7.4): 1.1927303
• Log P: 1.1927303
• 摩尔折射率: 101.0727 cm^3
• 极化性: 37.710033 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: -0.36
• LOG S: -2.87
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4