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

• ChemBase编号: 501546
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: n1c(noc1CN(c1nc2[nH]ccc2cc1)C)c1ncccc1
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H14N6O/c1-22(13-6-5-11-7-9-18-15(11)19-13)10-14-20-16(21-23-14)12-4-2-3-8-17-12/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: DYNIRWDYXYLTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.736308
• LogD (pH = 7.4): 3.249492
• Log P: 3.2626603
• 摩尔折射率: 97.1202 cm^3
• 极化性: 32.88587 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.84
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4