N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 722608
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12nc(sc1c(nn2C)C)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CC(N(c1sc2c(n1)n(nc2C)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N4O2S/c1-10-15-16(21(4)19-10)18-17(24-15)20(3)11(2)12-5-6-13-14(9-12)23-8-7-22-13/h5-6,9,11H,7-8H2,1-4H3
• InChIKey: KENFUQBMBZXEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1300986
• LogD (pH = 7.4): 3.1301882
• Log P: 3.1301894
• 摩尔折射率: 104.7164 cm^3
• 极化性: 35.863407 Å^3
• 极化表面积: 52.41 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: 2.92
• LOG S: -4.21
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3