N-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 775833
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: n1c(N2CC(CNC(=O)C)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C13H20N4OS/c1-10(18)15-8-11-4-3-7-17(9-11)12-5-6-14-13(16-12)19-2/h5-6,11H,3-4,7-9H2,1-2H3,(H,15,18)
• InChIKey: MLTZHGJJTLAYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(methylthio)-4-pyrimidinyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.325009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.281162
• LogD (pH = 7.4): 1.5855473
• Log P: 1.5914218
• 摩尔折射率: 79.7141 cm^3
• 极化性: 29.813845 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4