methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 492521
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(c2c(C)cccc2)cnn1)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)Nc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-6-4-5-7-12(11)14-10-17-20-16(19-14)18-13(8-9-23-3)15(21)22-2/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: KZTWIMSHHGBBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate
• 别名: methyl N-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]methioninate

理论计算性质

JChem

• Acid pKa: 13.729947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6120965
• LogD (pH = 7.4): 2.6120965
• Log P: 2.6120968
• 摩尔折射率: 94.9671 cm^3
• 极化性: 36.38027 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.88
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6