6-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 776079
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H21N5OS/c1-2-23-16-17-7-12(8-18-16)9-21-5-3-4-13(10-21)14-6-15(22)20-11-19-14/h6-8,11,13H,2-5,9-10H2,1H3,(H,19,20,22)
• InChIKey: IOTVGBLTDYQRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-(1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.438875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0806637
• LogD (pH = 7.4): 0.6421442
• Log P: 1.0329574
• 摩尔折射率: 94.8796 cm^3
• 极化性: 35.478863 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5