N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 634200
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(CCSc1ccc(cc1)C)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13(2)11-15-12-17(21-19(24)20-15)18(23)22(4)9-10-25-16-7-5-14(3)6-8-16/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,24)
• InChIKey: HFIIIPLWZVFDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3495004
• LogD (pH = 7.4): 3.3472595
• Log P: 3.3495293
• 摩尔折射率: 104.5508 cm^3
• 极化性: 39.40811 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: 2.61
• LOG S: -4.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7