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

• ChemBase编号: 458657
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(cc(nc1C)CCNc1ncnc(c1)OC)O
• Canonical SMILES: COc1ncnc(c1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C12H15N5O2/c1-8-16-9(5-11(18)17-8)3-4-13-10-6-12(19-2)15-7-14-10/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)
• InChIKey: RXMFLQBTBLIFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.700757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4824961
• LogD (pH = 7.4): 1.5755996
• Log P: 1.5769305
• 摩尔折射率: 72.3792 cm^3
• 极化性: 26.030584 Å^3
• 极化表面积: 93.05 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.0
• 极化表面积: 93.05 Å^2
• 可自由旋转的化学键: 5