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

• ChemBase编号: 711922
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c12nc(sc1c(nn2C)C)N(CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(c1sc2c(n1)n(nc2C)C)C1CCCC1)C
• InChI: InChI=1S/C15H25N5S/c1-11-13-14(19(4)17-11)16-15(21-13)20(10-9-18(2)3)12-7-5-6-8-12/h12H,5-10H2,1-4H3
• InChIKey: VGHMIFIUHIYVPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07860011
• LogD (pH = 7.4): 1.6601444
• Log P: 2.849355
• 摩尔折射率: 99.1599 cm^3
• 极化性: 33.793983 Å^3
• 极化表面积: 37.19 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: 2.78
• LOG S: -2.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5