2-(ethylsulfanyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 496303
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: N1(C2CN(Cc3cnc(nc3)SCC)CC2)CCN(CC1)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C16H27N5S/c1-3-22-16-17-10-14(11-18-16)12-20-5-4-15(13-20)21-8-6-19(2)7-9-21/h10-11,15H,3-9,12-13H2,1-2H3
• InChIKey: VGMODHXJSKVRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9148698
• LogD (pH = 7.4): 0.07411038
• Log P: 1.3651314
• 摩尔折射率: 95.4035 cm^3
• 极化性: 36.837498 Å^3
• 极化表面积: 35.5 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: -0.31
• LOG S: -0.27
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5