6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 396823
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc(cc(n1)C)C)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Cc1nc(NCCc2cc(O)nc(n2)C)nc(c1)C
• InChI: InChI=1S/C13H17N5O/c1-8-6-9(2)16-13(15-8)14-5-4-11-7-12(19)18-10(3)17-11/h6-7H,4-5H2,1-3H3,(H,14,15,16)(H,17,18,19)
• InChIKey: PEJKHFHQBFBBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• 别名: 6-{2-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.70042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.417745
• LogD (pH = 7.4): 1.5862274
• Log P: 1.5888788
• 摩尔折射率: 74.418 cm^3
• 极化性: 27.005514 Å^3
• 极化表面积: 83.82 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.02
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4