1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 569298
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(c(nc(nc1)NCCSC1CCCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3OS/c1-11-14(12(2)19)10-17-15(18-11)16-8-9-20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: SDXLZQSTXXGSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[2-(cyclohexylthio)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.775019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2723432
• LogD (pH = 7.4): 2.274375
• Log P: 2.274401
• 摩尔折射率: 86.0949 cm^3
• 极化性: 32.247005 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.33
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6