2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase编号: 492804
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(nc(c1)O)C)C
• Canonical SMILES: Oc1cc(CCNc2cc(C)nc3n2nc(c3C)C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-9-7-14(22-16(18-9)10(2)11(3)21-22)17-6-5-13-8-15(23)20-12(4)19-13/h7-8,17H,5-6H2,1-4H3,(H,19,20,23)
• InChIKey: XAFRRIVFEBIKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrimidin-4-ol
• 别名: 2-methyl-6-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.700769
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1813931
• LogD (pH = 7.4): 2.1817605
• Log P: 2.1817675
• 摩尔折射率: 99.8178 cm^3
• 极化性: 32.60858 Å^3
• 极化表面积: 88.23 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: 1.09
• LOG S: -2.41
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4