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

• ChemBase编号: 647723
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c12nc(sc1c(nn2C)C)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nc2c(s1)c(nn2C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H20N6S/c1-8-11(9(2)17-16-8)6-7-19(4)14-15-13-12(21-14)10(3)18-20(13)5/h6-7H2,1-5H3,(H,16,17)
• InChIKey: VMCBMSWJHOUNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1204953
• LogD (pH = 7.4): 2.1242108
• Log P: 2.1242585
• 摩尔折射率: 97.5238 cm^3
• 极化性: 31.813768 Å^3
• 极化表面积: 62.63 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: 2.34
• LOG S: -3.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4