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

• ChemBase编号: 570448
• 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(nccc2)cc1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H17N5/c1-3-15(13-23-8-1)14-26-21-12-19(18-7-10-25-22(18)27-21)16-5-6-20-17(11-16)4-2-9-24-20/h1-13H,14H2,(H2,25,26,27)
• InChIKey: JSMHFLJPWRLIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8598988
• LogD (pH = 7.4): 3.5787716
• Log P: 3.6007137
• 摩尔折射率: 106.9607 cm^3
• 极化性: 43.37388 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: 3.16
• LOG S: -4.27
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4