1-(4-methoxyphenyl)-3-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 613119
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C18H20N4O3S/c1-12-16(23)22(14-4-6-15(25-2)7-5-14)9-8-21(12)17(24)13-10-19-18(26-3)20-11-13/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: WUHIRFOLFOQWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.313798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6706475
• LogD (pH = 7.4): 1.6706504
• Log P: 1.6706504
• 摩尔折射率: 100.7649 cm^3
• 极化性: 38.115 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: 0.8
• LOG S: -2.6
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4