N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 791291
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(ncc(CN2CC(NC(=O)C)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C13H20N4OS/c1-10(18)16-12-4-3-5-17(9-12)8-11-6-14-13(19-2)15-7-11/h6-7,12H,3-5,8-9H2,1-2H3,(H,16,18)
• InChIKey: CZGQLCNPCLFWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• 别名: N-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.964195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36841956
• LogD (pH = 7.4): 0.71828014
• Log P: 0.7855627
• 摩尔折射率: 78.5747 cm^3
• 极化性: 30.195423 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4