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

• ChemBase编号: 675277
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(nc(nc1N(CCc1c(ncs1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H24N6S/c1-12-15(25-11-19-12)8-9-23(2)17-14-10-20-24(3)18(14)22-16(21-17)13-6-4-5-7-13/h10-11,13H,4-9H2,1-3H3
• InChIKey: NPVLKEAAVNBYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6581213
• LogD (pH = 7.4): 3.6598575
• Log P: 3.6598797
• 摩尔折射率: 112.9357 cm^3
• 极化性: 38.067177 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -6.06
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5