6-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 617739
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(nc(c(c1NCCc1nc(nc(c1)O)C)C)C)N(C)C
• Canonical SMILES: Oc1cc(CCNc2nc(nc(c2C)C)N(C)C)nc(n1)C
• InChI: InChI=1S/C15H22N6O/c1-9-10(2)17-15(21(4)5)20-14(9)16-7-6-12-8-13(22)19-11(3)18-12/h8H,6-7H2,1-5H3,(H,16,17,20)(H,18,19,22)
• InChIKey: CVFIRGOFECGWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• 别名: 6-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.70101
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0273291
• LogD (pH = 7.4): 2.3196979
• Log P: 2.716737
• 摩尔折射率: 89.6098 cm^3
• 极化性: 31.825151 Å^3
• 极化表面积: 87.06 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.07
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5