5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 750288
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H17N5O2S/c1-8-11-12(19(4)17-8)16-14(22-11)15-7-9-5-6-10(21-9)13(20)18(2)3/h5-6H,7H2,1-4H3,(H,15,16)
• InChIKey: BGQJFOWUPOTIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.354362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84295774
• LogD (pH = 7.4): 0.84344953
• Log P: 0.84345627
• 摩尔折射率: 96.2456 cm^3
• 极化性: 31.326021 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4