3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 501817
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(CO)(C)C
• Canonical SMILES: OCC(CNc1nccc(n1)c1ccc(nc1C)C)(C)C
• InChI: InChI=1S/C16H22N4O/c1-11-5-6-13(12(2)19-11)14-7-8-17-15(20-14)18-9-16(3,4)10-21/h5-8,21H,9-10H2,1-4H3,(H,17,18,20)
• InChIKey: XJDBLCFDHZVECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.923439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1302549
• LogD (pH = 7.4): 1.6095487
• Log P: 1.6209761
• 摩尔折射率: 84.5694 cm^3
• 极化性: 33.09684 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 1.89
• LOG S: -2.9
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5