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

• ChemBase编号: 411870
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CC(=O)O)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(cn2)CC(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14N4O2/c1-16-13-7-11(10-4-5-17-15(10)19-13)12-3-2-9(8-18-12)6-14(20)21/h2-5,7-8H,6H2,1H3,(H,20,21)(H2,16,17,19)
• InChIKey: OUPKDRYCPDHVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.08644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22446737
• LogD (pH = 7.4): -1.2992942
• Log P: 0.44270787
• 摩尔折射率: 79.3624 cm^3
• 极化性: 31.196724 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -1.84
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4