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

• ChemBase编号: 780862
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C15H22N6S/c1-6-21-11(4)12(9(2)19-21)7-8-16-15-17-14-13(22-15)10(3)18-20(14)5/h6-8H2,1-5H3,(H,16,17)
• InChIKey: URUOCOGWOXDGTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9664004
• LogD (pH = 7.4): 1.969438
• Log P: 1.9694768
• 摩尔折射率: 113.2536 cm^3
• 极化性: 33.570713 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.88
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5