2-{3,5-dimethyl-4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 644591
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(nc(c(c1C)c1c2c(nc(c1)NC)[nH]cc2)C)CC(=O)O
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C15H17N5O2/c1-8-14(9(2)20(19-8)7-13(21)22)11-6-12(16-3)18-15-10(11)4-5-17-15/h4-6H,7H2,1-3H3,(H,21,22)(H2,16,17,18)
• InChIKey: VRRDEPKVVKQQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl}acetic acid
• 别名: {3,5-dimethyl-4-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.100453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38936868
• LogD (pH = 7.4): -1.830597
• Log P: -0.230472
• 摩尔折射率: 95.3129 cm^3
• 极化性: 32.425827 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -2.62
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4