1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 760261
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCSc1ncccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCSc1ccccn1
• InChI: InChI=1S/C19H27N5S/c1-3-16-14-18(23-15(2)22-16)24-11-7-17(8-12-24)20-10-13-25-19-6-4-5-9-21-19/h4-6,9,14,17,20H,3,7-8,10-13H2,1-2H3
• InChIKey: PFTDWZCAGAPFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(pyridin-2-ylthio)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.166616
• LogD (pH = 7.4): 1.2359092
• Log P: 3.4436595
• 摩尔折射率: 106.6713 cm^3
• 极化性: 40.491814 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7