2-{[4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase编号: 433856
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c2c3c(nc(c2)NCCO)[nH]cc3)c(nc(nc1)OC)OC
• Canonical SMILES: OCCNc1cc(c2cnc(nc2OC)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5O3/c1-22-14-11(8-18-15(20-14)23-2)10-7-12(16-5-6-21)19-13-9(10)3-4-17-13/h3-4,7-8,21H,5-6H2,1-2H3,(H2,16,17,19)
• InChIKey: VDLJGDWKGRUGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• 别名: 2-{[4-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.23
• LOG S: -2.55
• 极化表面积: 105.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.1282997
• LogD (pH = 7.4): 1.2782319
• Log P: 1.2805471
• 摩尔折射率: 86.7262 cm^3
• 极化性: 33.6276 Å^3
• 极化表面积: 105.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.876475
• 质子受体: 7
• 质子供体: 3