2-({4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase编号: 587705
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(nc(c1C)C)N(C)C)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2nc(nc(c2C)C)N(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H20N6O2/c1-9-10(2)20-17(23(3)4)22-15(9)12-7-13(19-8-14(24)25)21-16-11(12)5-6-18-16/h5-7H,8H2,1-4H3,(H,24,25)(H2,18,19,21)
• InChIKey: GHNUGJLSKBDSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC传统名: ({4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

理论计算性质

JChem

• Acid pKa: 3.43649
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6171448
• LogD (pH = 7.4): -0.8684674
• Log P: 0.87001085
• 摩尔折射率: 96.9679 cm^3
• 极化性: 36.816616 Å^3
• 极化表面积: 107.03 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: 3
• Log P: 2.15
• LOG S: -3.12
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5