3-({[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 660959
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC1CS(=O)(=O)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCC1CCS(=O)(=O)C1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-14-16(19-9-12-5-8-26(24,25)10-12)20-15(13-3-6-18-7-4-13)21-17(14)23(2)22-11/h3-4,6-7,12H,5,8-10H2,1-2H3,(H,19,20,21)
• InChIKey: ZAOWZWSFHDEERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.918112
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31020996
• LogD (pH = 7.4): 0.31234607
• Log P: 0.3123734
• 摩尔折射率: 122.2072 cm^3
• 极化性: 38.89767 Å^3
• 极化表面积: 102.66 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.54
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 4