3-[ethyl({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 720446
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C14H20N4O3S/c1-3-17(12-4-5-22(20,21)9-12)8-11-7-14(19)18-13(15-11)6-10(2)16-18/h6-7,12,15H,3-5,8-9H2,1-2H3
• InChIKey: UREJDYNIAOBXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5844781
• LogD (pH = 7.4): -0.79232734
• Log P: -0.76226246
• 摩尔折射率: 85.8076 cm^3
• 极化性: 32.56713 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -0.64
• LOG S: -0.01
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4