N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 403139
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: c12nc(sc1c(nn2C)C)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(c1sc2c(n1)n(nc2C)C)CC1CCCO1)C
• InChI: InChI=1S/C15H25N5OS/c1-11-13-14(19(4)17-11)16-15(22-13)20(8-7-18(2)3)10-12-6-5-9-21-12/h12H,5-10H2,1-4H3
• InChIKey: JUYGPGSEMNEMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1,3-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0151467
• LogD (pH = 7.4): 0.7234806
• Log P: 1.9132422
• 摩尔折射率: 101.0014 cm^3
• 极化性: 34.499607 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6