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

• ChemBase编号: 516342
• 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(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(c1sc2c(n1)n(nc2C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H20N6S/c1-5-19(8-11-7-15-20(6-2)9-11)14-16-13-12(21-14)10(3)17-18(13)4/h7,9H,5-6,8H2,1-4H3
• InChIKey: IXZQLCMHMXWIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,3-dimethyl-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): 2.341792
• LogD (pH = 7.4): 2.3419557
• Log P: 2.3419578
• 摩尔折射率: 107.7408 cm^3
• 极化性: 31.963476 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.92
• LOG S: -3.06
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5