4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 378465
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1(nnc(o1)C)c1c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N6O/c1-14-27-28-22(29-14)18-7-3-2-6-16(18)19-11-20(26-21-17(19)8-10-24-21)25-13-15-5-4-9-23-12-15/h2-12H,13H2,1H3,(H2,24,25,26)
• InChIKey: DPXIJYMYWBIIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.034145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1185765
• LogD (pH = 7.4): 2.5634034
• Log P: 2.5723338
• 摩尔折射率: 123.5073 cm^3
• 极化性: 43.77949 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: 1.29
• LOG S: -1.78
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5