4-(2,6-dimethylpyridin-3-yl)-N-[2-(propan-2-yloxy)ethyl]pyrimidin-2-amine

• ChemBase编号: 415943
• 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)ccnc1NCCOC(C)C
• Canonical SMILES: CC(OCCNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C16H22N4O/c1-11(2)21-10-9-18-16-17-8-7-15(20-16)14-6-5-12(3)19-13(14)4/h5-8,11H,9-10H2,1-4H3,(H,17,18,20)
• InChIKey: SUOQKWFEXJJHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(propan-2-yloxy)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-isopropoxyethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-isopropoxyethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.687725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5153794
• LogD (pH = 7.4): 1.9944267
• Log P: 2.0058508
• 摩尔折射率: 84.8633 cm^3
• 极化性: 33.171024 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6