5-ethyl-N-(1H-indol-6-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 648114
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc2[nH]ccc2cc1)CC
• Canonical SMILES: CCc1cc(NCc2ccc3c(c2)[nH]cc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H21N5/c1-4-16-10-18(24-19(22-16)12(2)13(3)23-24)21-11-14-5-6-15-7-8-20-17(15)9-14/h5-10,20-21H,4,11H2,1-3H3
• InChIKey: FSQSKQBFDABCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(1H-indol-6-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-(1H-indol-6-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-(1H-indol-6-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.34646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5146544
• LogD (pH = 7.4): 3.5149703
• Log P: 3.5149744
• 摩尔折射率: 107.7709 cm^3
• 极化性: 37.31148 Å^3
• 极化表面积: 58.01 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: 4.04
• LOG S: -6.09
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 4