N-[2-(dimethylamino)ethyl]-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 428698
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2c3c(nc(c2)NCCN(C)C)[nH]cc3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1cc(NCCN(C)C)nc2c1cc[nH]2)C
• InChI: InChI=1S/C17H24N6/c1-5-23-11-15(12(2)21-23)14-10-16(18-8-9-22(3)4)20-17-13(14)6-7-19-17/h6-7,10-11H,5,8-9H2,1-4H3,(H2,18,19,20)
• InChIKey: DXYREUKSFKPTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(1-ethyl-3-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N'-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.003969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2458183
• LogD (pH = 7.4): 0.45684883
• Log P: 1.8709412
• 摩尔折射率: 106.8463 cm^3
• 极化性: 37.166912 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.34
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6