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

• ChemBase编号: 855057
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(c1nc2c(s1)c(nn2C)C)Cc1noc(n1)C
• InChI: InChI=1S/C12H16N6OS/c1-5-18(6-9-13-8(3)19-16-9)12-14-11-10(20-12)7(2)15-17(11)4/h5-6H2,1-4H3
• InChIKey: IYAJQFXORCHFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-ethyl-1,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-ethyl-1,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 2.1355383
• LogD (pH = 7.4): 2.1356266
• Log P: 2.1356277
• 摩尔折射率: 88.6563 cm^3
• 极化性: 28.499525 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4