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

• ChemBase编号: 407850
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(onc1CCN(c1nc2[nH]ccc2cc1)C)C1CC1
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H17N5O/c1-20(13-5-4-10-6-8-16-14(10)18-13)9-7-12-17-15(21-19-12)11-2-3-11/h4-6,8,11H,2-3,7,9H2,1H3,(H,16,18)
• InChIKey: IOTCZWHDQYTRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5887256
• LogD (pH = 7.4): 3.1560957
• Log P: 3.171952
• 摩尔折射率: 80.961 cm^3
• 极化性: 29.98008 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: 2.08
• LOG S: -3.04
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5