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

• ChemBase编号: 543249
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H22N4O3/c1-3-17-20-12-14(13-21-17)18(24)22-8-10-23(11-9-22)19(25)15-6-4-5-7-16(15)26-2/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: IMNQXTVITGNUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[4-(2-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): 1.126491
• LogD (pH = 7.4): 1.126503
• Log P: 1.1265031
• 摩尔折射率: 98.3004 cm^3
• 极化性: 36.596897 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: -0.48
• LOG S: -2.68
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4