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

• ChemBase编号: 559807
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2ncc(cn2)C)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(cc2)c2ncc(cn2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H17N5O2/c1-12-9-23-19(24-10-12)14-4-2-13(3-5-14)16-8-17(22-11-18(26)27)25-20-15(16)6-7-21-20/h2-10H,11H2,1H3,(H,26,27)(H2,21,22,25)
• InChIKey: OJJBZRXQAGFMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3244953
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8958663
• LogD (pH = 7.4): 0.7173113
• Log P: 1.93734
• 摩尔折射率: 113.7849 cm^3
• 极化性: 40.513645 Å^3
• 极化表面积: 103.79 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: 2.67
• LOG S: -3.71
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5