4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

• ChemBase编号: 3993
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: Cc1nc(NC)sc1c1ccnc(n1)Nc1ccc(cc1)O
• Canonical SMILES: CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C
• InChI: InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
• InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
• IUPAC传统名: 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
• 别名: 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

登记号

• PubChem SID: 160967428; 46505843
• PubChem CID: 447960

理论计算性质

JChem

• Acid pKa: 10.231423
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8404856
• LogD (pH = 7.4): 2.841201
• Log P: 2.8418548
• 摩尔折射率: 87.1507 cm^3
• 极化性: 33.33983 Å^3
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -4.19
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB04407

Drug information: experimental