N-(pyridin-2-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 631666
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(nc1)cccc2)NCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H17N5/c1-2-7-20-15(5-1)11-16(13-25-20)19-12-21(27-22-18(19)8-10-24-22)26-14-17-6-3-4-9-23-17/h1-13H,14H2,(H2,24,26,27)
• InChIKey: LECVYCDDUCYSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(2-pyridinylmethyl)-4-(3-quinolinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.025365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2410855
• LogD (pH = 7.4): 3.6724062
• Log P: 3.6821856
• 摩尔折射率: 106.4385 cm^3
• 极化性: 43.379314 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4