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

• ChemBase编号: 654973
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(O)CC
• Canonical SMILES: CCC(CNc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C15H20N4O/c1-4-12(20)9-17-15-16-8-7-14(19-15)13-6-5-10(2)18-11(13)3/h5-8,12,20H,4,9H2,1-3H3,(H,16,17,19)
• InChIKey: LCTHPLIPHSCAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0380081
• LogD (pH = 7.4): 1.5170152
• Log P: 1.5284386
• 摩尔折射率: 79.8875 cm^3
• 极化性: 31.252174 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: 1.86
• LOG S: -2.77
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5