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

• ChemBase编号: 515639
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: c1(c2c3c(ccn2)cccc3)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2c(n1)[nH]cc2)c1nccc2c1cccc2
• InChI: InChI=1S/C22H17N5/c1-2-4-17-16(3-1)7-11-24-21(17)19-13-20(27-22-18(19)8-12-25-22)26-14-15-5-9-23-10-6-15/h1-13H,14H2,(H2,25,26,27)
• InChIKey: WLOFJYYEHDKINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3360057
• LogD (pH = 7.4): 3.5967371
• Log P: 3.6007137
• 摩尔折射率: 106.9607 cm^3
• 极化性: 43.378307 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: 3.13
• LOG S: -4.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4