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

• ChemBase编号: 682942
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: n1c(oc(n1)C)c1cc(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N6O/c1-14-27-28-22(29-14)16-6-4-5-15(11-16)19-12-20(26-21-18(19)8-10-24-21)25-13-17-7-2-3-9-23-17/h2-12H,13H2,1H3,(H2,24,25,26)
• InChIKey: RUXNSSZJFDVDDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.05482
• LogD (pH = 7.4): 2.636706
• Log P: 2.6538057
• 摩尔折射率: 122.9851 cm^3
• 极化性: 43.773808 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: 1.59
• LOG S: -2.04
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5