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

• ChemBase编号: 509359
• 分子式: C14H21N7S2
• 平均质量: 351.49344
• 单一同位素质量: 351.12998571
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1sc(nn1)CCN(CC)CC
• Canonical SMILES: CCN(CCc1nnc(s1)Nc1sc2c(n1)n(nc2C)C)CC
• InChI: InChI=1S/C14H21N7S2/c1-5-21(6-2)8-7-10-17-18-14(22-10)16-13-15-12-11(23-13)9(3)19-20(12)4/h5-8H2,1-4H3,(H,15,16,18)
• InChIKey: HQORNPSHMZWIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8079112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21867064
• LogD (pH = 7.4): 0.23575589
• Log P: 0.21971954
• 摩尔折射率: 105.656 cm^3
• 极化性: 35.48121 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.24
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7