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

• ChemBase编号: 744823
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1c(noc1C)c1ccc(CNc2nc3[nH]ccc3cc2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H15N5O/c1-11-20-17(22-23-11)13-4-2-12(3-5-13)10-19-15-7-6-14-8-9-18-16(14)21-15/h2-9H,10H2,1H3,(H2,18,19,21)
• InChIKey: MRSPKGMGDSJRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8400557
• LogD (pH = 7.4): 3.4846902
• Log P: 3.50514
• 摩尔折射率: 100.528 cm^3
• 极化性: 33.69031 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4