4-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

• ChemBase编号: 409440
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(ncc(CN2CCC(c3ncncc3C)CC2)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCC(CC1)c1ncncc1C)C
• InChI: InChI=1S/C19H27N5S/c1-4-15(3)25-19-21-10-16(11-22-19)12-24-7-5-17(6-8-24)18-14(2)9-20-13-23-18/h9-11,13,15,17H,4-8,12H2,1-3H3
• InChIKey: ZDTAESDQDBHTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• IUPAC传统名: 5-methyl-4-(1-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidine
• 别名: 2-(sec-butylthio)-5-{[4-(5-methylpyrimidin-4-yl)piperidin-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): 1.5847127
• LogD (pH = 7.4): 3.126223
• Log P: 3.377468
• 摩尔折射率: 105.8529 cm^3
• 极化性: 40.319256 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.46
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6