N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 751565
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(c1sc2c(n1)n(nc2C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C13H18N6OS/c1-5-9-14-10(20-17-9)7-19(6-2)13-15-12-11(21-13)8(3)16-18(12)4/h5-7H2,1-4H3
• InChIKey: XBLDYNOQLQEINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7845087
• LogD (pH = 7.4): 2.7845964
• Log P: 2.7845976
• 摩尔折射率: 93.2832 cm^3
• 极化性: 30.326714 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.05
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5