5,6-dimethyl-N4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 689324
• 分子式: C11H17N7S
• 平均质量: 279.36458
• 单一同位素质量: 279.12661458
• SMILES: n1c([nH]nc1C)SCCNc1nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(NCCSc2[nH]nc(n2)C)c(c(n1)C)C
• InChI: InChI=1S/C11H17N7S/c1-6-7(2)14-10(12)16-9(6)13-4-5-19-11-15-8(3)17-18-11/h4-5H2,1-3H3,(H,15,17,18)(H3,12,13,14,16)
• InChIKey: XYTKGTSLNRAXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5,6-dimethyl-N4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 5,6-dimethyl-N~4~-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.487604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.0014762152
• LogD (pH = 7.4): 1.1383134
• Log P: 1.3827325
• 摩尔折射率: 81.519 cm^3
• 极化性: 28.415693 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -2.25
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5