3-{[4-methyl-6-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 682750
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(nc(cc(n1)C)NCCOc1nonc1C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCCOc2nonc2C)cc(n1)C
• InChI: InChI=1S/C16H18N6O3/c1-10-8-14(17-6-7-24-15-11(2)21-25-22-15)20-16(18-10)19-12-4-3-5-13(23)9-12/h3-5,8-9,23H,6-7H2,1-2H3,(H2,17,18,19,20)
• InChIKey: ODYZTNPWKAKPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-methyl-6-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.630871
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.8575431
• LogD (pH = 7.4): 1.9392959
• Log P: 2.0222104
• 摩尔折射率: 94.062 cm^3
• 极化性: 33.689568 Å^3
• 极化表面积: 118.22 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: 7
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.71
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 7