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

• ChemBase编号: 381316
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c2[nH]ccc2ccc1N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1ccc2c(n1)[nH]cc2)C)C
• InChI: InChI=1S/C15H19N5O/c1-10(2)8-12-17-14(21-19-12)9-20(3)13-5-4-11-6-7-16-15(11)18-13/h4-7,10H,8-9H2,1-3H3,(H,16,18)
• InChIKey: VGYOTUMPJMFQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1167614
• LogD (pH = 7.4): 3.6299462
• Log P: 3.6431146
• 摩尔折射率: 82.6389 cm^3
• 极化性: 30.780792 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.01
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5