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

• ChemBase编号: 618789
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2nnco2)cc1)NCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2ccc(cc2)c2nnco2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H16N6O/c1-3-16(21-27-25-13-28-21)4-2-15(1)18-11-19(26-20-17(18)7-10-23-20)24-12-14-5-8-22-9-6-14/h1-11,13H,12H2,(H2,23,24,26)
• InChIKey: ZVDZERZJIHSNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.796249
• LogD (pH = 7.4): 2.4332786
• Log P: 2.449269
• 摩尔折射率: 119.0666 cm^3
• 极化性: 42.009674 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.49
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5