3-({4-methyl-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pyrimidin-2-yl}amino)phenol

• ChemBase编号: 784413
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(nc(cc1N1CCN(c2nccs2)CC1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H20N6OS/c1-13-11-16(22-17(20-13)21-14-3-2-4-15(25)12-14)23-6-8-24(9-7-23)18-19-5-10-26-18/h2-5,10-12,25H,6-9H2,1H3,(H,20,21,22)
• InChIKey: ZVSDANFQYXEYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methyl-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-methyl-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pyrimidin-2-yl}amino)phenol
• 别名: 3-({4-methyl-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630721
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.707845
• LogD (pH = 7.4): 3.7149966
• Log P: 3.780036
• 摩尔折射率: 103.6993 cm^3
• 极化性: 37.9376 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.84
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4