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

• ChemBase编号: 847832
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C(=O)(N1CCN(C(=O)c2cc(OC)ccc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C18H20N4O3S/c1-25-15-5-3-4-13(10-15)16(23)21-6-8-22(9-7-21)17(24)14-11-19-18(26-2)20-12-14/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: LIVAJDMXUMUMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4252452
• LogD (pH = 7.4): 1.4252481
• Log P: 1.4252481
• 摩尔折射率: 101.754 cm^3
• 极化性: 37.91647 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: 0.34
• LOG S: -3.52
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4