3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 442302
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1c([nH]nc1C)SCCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H20N6O2S/c1-8-11(9(2)17-13(22)16-8)4-5-12(21)15-6-7-23-14-18-10(3)19-20-14/h4-7H2,1-3H3,(H,15,21)(H,16,17,22)(H,18,19,20)
• InChIKey: BEXCHZINXDHBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.357571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3138479
• LogD (pH = 7.4): 1.270373
• Log P: 1.3144547
• 摩尔折射率: 90.47 cm^3
• 极化性: 33.520107 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.82
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7