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

• ChemBase编号: 613687
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: n1c(onc1C)c1cnc(c2c3c(nc(c2)NC)[nH]cc3)cc1
• Canonical SMILES: CNc1cc(c2ccc(cn2)c2onc(n2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14N6O/c1-9-20-16(23-22-9)10-3-4-13(19-8-10)12-7-14(17-2)21-15-11(12)5-6-18-15/h3-8H,1-2H3,(H2,17,18,21)
• InChIKey: ZOLFLIJYUQZFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4455965
• LogD (pH = 7.4): 2.5874426
• Log P: 2.5895994
• 摩尔折射率: 98.3969 cm^3
• 极化性: 34.17079 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.06
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3