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

• ChemBase编号: 712602
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(c1nc2c(s1)c(nn2C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C13H17N5OS/c1-7-10(9(3)19-16-7)6-17(4)13-14-12-11(20-13)8(2)15-18(12)5/h6H2,1-5H3
• InChIKey: WYMCTNQGGWCJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8958225
• LogD (pH = 7.4): 1.895957
• Log P: 1.8959587
• 摩尔折射率: 90.5234 cm^3
• 极化性: 29.25536 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3