1-(2-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 724041
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(=O)n(CC(=O)N2CC(CSC)CCC2)cccn1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C13H19N3O2S/c1-19-10-11-4-2-6-15(8-11)12(17)9-16-7-3-5-14-13(16)18/h3,5,7,11H,2,4,6,8-10H2,1H3
• InChIKey: WAVJVGSIIYALLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{3-[(methylthio)methyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.234705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15425797
• LogD (pH = 7.4): 0.15425812
• Log P: 0.15425812
• 摩尔折射率: 76.7988 cm^3
• 极化性: 29.20491 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 0.28
• LOG S: -2.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4