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

• ChemBase编号: 711939
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(nc(nc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)c1)C)n1nccc1
• Canonical SMILES: OC(=O)CNc1cc(c2nc(C)nc(c2)n2cccn2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H15N7O2/c1-10-21-13(8-15(22-10)24-6-2-4-20-24)12-7-14(19-9-16(25)26)23-17-11(12)3-5-18-17/h2-8H,9H2,1H3,(H,25,26)(H2,18,19,23)
• InChIKey: GWGXDRRGXZLIBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8836534
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.43020958
• LogD (pH = 7.4): -1.0591213
• Log P: 0.68309116
• 摩尔折射率: 96.2602 cm^3
• 极化性: 36.646053 Å^3
• 极化表面积: 121.61 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: 1.1
• LOG S: -2.29
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5