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

• ChemBase编号: 367831
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c12nc(cc(c3nc(c4c(nc(cc4)C)C)ccn3)c1cc[nH]2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2nccc(n2)c2ccc(nc2C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6O2/c1-11-3-4-13(12(2)24-11)16-6-8-22-20(25-16)15-9-17(23-10-18(27)28)26-19-14(15)5-7-21-19/h3-9H,10H2,1-2H3,(H,27,28)(H2,21,23,26)
• InChIKey: GTOJAUDAVAKLNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7620804
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.77025825
• LogD (pH = 7.4): -0.47597933
• Log P: 0.8097078
• 摩尔折射率: 115.3978 cm^3
• 极化性: 41.3837 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 2.43
• LOG S: -3.61
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5