3-{[4-methyl-6-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 762294
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(c(nnc1)SCCNc1nc(nc(c1)C)Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCCSc2nncn2C)cc(n1)C
• InChI: InChI=1S/C16H19N7OS/c1-11-8-14(17-6-7-25-16-22-18-10-23(16)2)21-15(19-11)20-12-4-3-5-13(24)9-12/h3-5,8-10,24H,6-7H2,1-2H3,(H2,17,19,20,21)
• InChIKey: VACWLUBFCHSVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-methyl-6-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)pyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.63089
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.88760906
• LogD (pH = 7.4): 1.9775745
• Log P: 2.0627446
• 摩尔折射率: 102.8263 cm^3
• 极化性: 36.84379 Å^3
• 极化表面积: 100.78 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: 3
• Log P: 1.61
• LOG S: -3.54
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 7