2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 376878
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCSc1nncn1C
• InChI: InChI=1S/C13H18N6O2S/c1-8-10(12(21)17-9(2)16-8)6-11(20)14-4-5-22-13-18-15-7-19(13)3/h7H,4-6H2,1-3H3,(H,14,20)(H,16,17,21)
• InChIKey: LQZJQULOGTWKRY-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-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3713592
• LogD (pH = 7.4): -1.3769574
• Log P: -1.3711435
• 摩尔折射率: 87.1033 cm^3
• 极化性: 31.769451 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.54
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6