4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 744077
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n12c(nc(n1)C)c(cc(c2)c1c2c(nc(c1)NC)[nH]cc2)C
• Canonical SMILES: CNc1cc(c2cc(C)c3n(c2)nc(n3)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N6/c1-9-6-11(8-22-16(9)19-10(2)21-22)13-7-14(17-3)20-15-12(13)4-5-18-15/h4-8H,1-3H3,(H2,17,18,20)
• InChIKey: JIPNJXVKUJAKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{2,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(2,8-dimethyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.030839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8433619
• LogD (pH = 7.4): 3.3595865
• Log P: 3.372875
• 摩尔折射率: 98.943 cm^3
• 极化性: 33.50999 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.47
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 2