N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 526138
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1(c(nnc1)SCCNC(=O)c1nc(=O)[nH]c(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCCSc1nncn1C)C
• InChI: InChI=1S/C14H20N6O2S/c1-9(2)6-10-7-11(18-13(22)17-10)12(21)15-4-5-23-14-19-16-8-20(14)3/h7-9H,4-6H2,1-3H3,(H,15,21)(H,17,18,22)
• InChIKey: UNMNSSDBONRPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44127253
• LogD (pH = 7.4): 0.43916535
• Log P: 0.4414361
• 摩尔折射率: 92.1539 cm^3
• 极化性: 33.59874 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.66
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7