N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 337630
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1ccc2c(n1)[nH]cc2)C)C
• InChI: InChI=1S/C16H21N5/c1-5-21-12(4)15(11(3)20-21)10(2)18-14-7-6-13-8-9-17-16(13)19-14/h6-10H,5H2,1-4H3,(H2,17,18,19)
• InChIKey: CXAVILYWGUIIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9176189
• LogD (pH = 7.4): 2.526756
• Log P: 2.5456808
• 摩尔折射率: 97.8721 cm^3
• 极化性: 32.322296 Å^3
• 极化表面积: 58.53 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: 2
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.5
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4