2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide

• ChemBase编号: 363034
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCCSc1ccccc1)C
• Canonical SMILES: O=C(N(CCCSc1ccccc1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-16(18(23)20-14(2)19-13)12-17(22)21(3)10-7-11-24-15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20,23)
• InChIKey: IGNGVACVVAOCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[3-(phenylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2393017
• LogD (pH = 7.4): 1.2335827
• Log P: 1.2393955
• 摩尔折射率: 99.1704 cm^3
• 极化性: 37.645054 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7