4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2-methyl-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazine-1,1-dione

• ChemBase编号: 463305
• 分子式: C13H15N5O2S3
• 平均质量: 369.4855
• 单一同位素质量: 369.03878775
• SMILES: S1(=O)(=O)c2c(C(CN1C)Nc1nc3c(c(nn3C)C)s1)scc2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C13H15N5O2S3/c1-7-10-12(18(3)16-7)15-13(22-10)14-8-6-17(2)23(19,20)9-4-5-21-11(8)9/h4-5,8H,6H2,1-3H3,(H,14,15)
• InChIKey: ZAJGDZALRVKQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2-methyl-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1-dione
• IUPAC传统名: 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2-methyl-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazine-1,1-dione
• 别名: N-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-2-methyl-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.545404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4192435
• LogD (pH = 7.4): 1.4197135
• Log P: 1.4197224
• 摩尔折射率: 101.6478 cm^3
• 极化性: 34.906216 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2