5-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 555756
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cnc(nc2)SCC)CC1)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6OS/c1-3-24-16-17-9-13(10-18-16)12-21-4-6-22(7-5-21)14-8-15(23)20(2)19-11-14/h8-11H,3-7,12H2,1-2H3
• InChIKey: BJGFUROZCBGURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24336748
• LogD (pH = 7.4): 0.7572377
• Log P: 0.8104419
• 摩尔折射率: 99.3815 cm^3
• 极化性: 36.62263 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5