(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

• ChemBase编号: 2561
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: OCc1scc(n1)c1cc(ccc1)Nc1ncnc2c1cc(OCC)c(c2)OCC
• Canonical SMILES: CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO
• InChI: InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
• InChIKey: ZJESXGUODSBHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
• IUPAC传统名: (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
• 别名: {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

登记号

• PubChem SID: 160966011; 46505789
• PubChem CID: 5740

理论计算性质

JChem

• Acid pKa: 13.628309
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.8040495
• LogD (pH = 7.4): 3.8547173
• Log P: 3.8554044
• 摩尔折射率: 116.1393 cm^3
• 极化性: 46.674812 Å^3
• 极化表面积: 89.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -5.13
• 溶解度: 3.12e-03 g/l

详细说明

DrugBank - DB02848

Drug information: experimental