3-{[4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 844981
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12nc(cn1CCS2)CNc1nc(nc(c1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2cn3c(n2)SCC3)cc(n1)C
• InChI: InChI=1S/C17H18N6OS/c1-11-7-15(18-9-13-10-23-5-6-25-17(23)21-13)22-16(19-11)20-12-3-2-4-14(24)8-12/h2-4,7-8,10,24H,5-6,9H2,1H3,(H2,18,19,20,22)
• InChIKey: GXADMMJDVCSUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-({4-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.63083
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6778722
• LogD (pH = 7.4): 2.777776
• Log P: 2.8558955
• 摩尔折射率: 100.6425 cm^3
• 极化性: 36.972622 Å^3
• 极化表面积: 87.89 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: 1.01
• LOG S: -3.91
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 5