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

• ChemBase编号: 512725
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)C1CC1)C
• InChI: InChI=1S/C12H14N6OS/c1-6-9-11(18(2)16-6)15-12(20-9)13-5-8-14-10(17-19-8)7-3-4-7/h7H,3-5H2,1-2H3,(H,13,15)
• InChIKey: LIFWTLDUOHRZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-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-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(3-cyclopropyl-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

• Acid pKa: 12.294552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8547486
• LogD (pH = 7.4): 1.8552376
• Log P: 1.8552493
• 摩尔折射率: 87.0721 cm^3
• 极化性: 27.788826 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4