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

• ChemBase编号: 675750
• 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)NCc1ncccc1)[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C19H15N7/c1-2-6-20-13(4-1)11-23-17-10-15(14-5-8-21-18(14)25-17)16-12-24-26-9-3-7-22-19(16)26/h1-10,12H,11H2,(H2,21,23,25)
• InChIKey: INFKBXFGQSBSIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0972965
• LogD (pH = 7.4): 2.2027378
• Log P: 2.2042577
• 摩尔折射率: 110.2328 cm^3
• 极化性: 38.682076 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