N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 339940
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N(CCCC1OCCC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CCCC1CCCO1
• InChI: InChI=1S/C19H24N6O/c1-24(10-4-7-15-8-5-11-26-15)18-16-13-21-25(2)19(16)23-17(22-18)14-6-3-9-20-12-14/h3,6,9,12-13,15H,4-5,7-8,10-11H2,1-2H3
• InChIKey: KEDJJORREUMLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-(3-pyridinyl)-N-[3-(tetrahydro-2-furanyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6421201
• LogD (pH = 7.4): 2.650212
• Log P: 2.6503162
• 摩尔折射率: 123.667 cm^3
• 极化性: 39.166187 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6