6-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-methanesulfonylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 683731
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O2S/c1-3-14-15-5-4-6-20(15)7-8-21(14)11-13-9-18-17-16(25(2,23)24)10-19-22(17)12-13/h4-6,9-10,12,14H,3,7-8,11H2,1-2H3
• InChIKey: UUSXBEFQRNFSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-methanesulfonylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 6-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-methanesulfonylpyrazolo[1,5-a]pyrimidine
• 别名: 6-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.424456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92214847
• LogD (pH = 7.4): 1.1465225
• Log P: 1.1502848
• 摩尔折射率: 107.4393 cm^3
• 极化性: 37.465275 Å^3
• 极化表面积: 72.5 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.44
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4