4-{pyrazolo[1,5-a]pyrimidin-3-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 352450
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2c(n1)[nH]cc2)c1cnn2c1nccc2
• InChI: InChI=1S/C19H15N7/c1-3-13(10-20-5-1)11-23-17-9-15(14-4-7-21-18(14)25-17)16-12-24-26-8-2-6-22-19(16)26/h1-10,12H,11H2,(H2,21,23,25)
• InChIKey: ROJLJTAVTXQKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{pyrazolo[1,5-a]pyrimidin-3-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{pyrazolo[1,5-a]pyrimidin-3-yl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-pyrazolo[1,5-a]pyrimidin-3-yl-N-(3-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.976255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9449142
• LogD (pH = 7.4): 2.1202621
• Log P: 2.122786
• 摩尔折射率: 110.755 cm^3
• 极化性: 38.681236 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4