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

• ChemBase编号: 402130
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c1(nonc1C)OCCNc1nc2[nH]ccc2cc1
• Canonical SMILES: Cc1nonc1OCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H13N5O2/c1-8-12(17-19-16-8)18-7-6-13-10-3-2-9-4-5-14-11(9)15-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
• InChIKey: ZBHSYPIPDROMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5836127
• LogD (pH = 7.4): 1.2264131
• Log P: 1.2477556
• 摩尔折射率: 71.2753 cm^3
• 极化性: 25.980774 Å^3
• 极化表面积: 88.86 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: 1.53
• LOG S: -2.39
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 5