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

• ChemBase编号: 682384
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c2[nH]ccc2ccc1N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C13H15N5O/c1-3-11-16-17-12(19-11)8-18(2)10-5-4-9-6-7-14-13(9)15-10/h4-7H,3,8H2,1-2H3,(H,14,15)
• InChIKey: YGHXTSDIJFARKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0124357
• LogD (pH = 7.4): 1.5139636
• Log P: 1.5269787
• 摩尔折射率: 73.6151 cm^3
• 极化性: 27.103697 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.06
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4