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

• ChemBase编号: 386815
• 分子式: C13H17N5S2
• 平均质量: 307.43758
• 单一同位素质量: 307.09253757
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C13H17N5S2/c1-5-9-10(19-8(3)15-9)6-14-13-16-12-11(20-13)7(2)17-18(12)4/h5-6H2,1-4H3,(H,14,16)
• InChIKey: DKEYBXDDZRPKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-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: 13.681817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3095465
• LogD (pH = 7.4): 2.3113952
• Log P: 2.311419
• 摩尔折射率: 93.757 cm^3
• 极化性: 31.032867 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.85
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4