ethyl 5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]furan-2-carboxylate

• ChemBase编号: 734747
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H16N4O3S/c1-4-20-13(19)10-6-5-9(21-10)7-15-14-16-12-11(22-14)8(2)17-18(12)3/h5-6H,4,7H2,1-3H3,(H,15,16)
• InChIKey: OVGRMVNSBDWDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 13.354337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9052502
• LogD (pH = 7.4): 1.905742
• Log P: 1.9057487
• 摩尔折射率: 94.1477 cm^3
• 极化性: 31.087006 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6