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

• ChemBase编号: 825445
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N(CCC1OCCCC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCC1CCCCO1
• InChI: InChI=1S/C19H24N6O/c1-24(11-8-15-5-3-4-12-26-15)18-16-13-21-25(2)19(16)23-17(22-18)14-6-9-20-10-7-14/h6-7,9-10,13,15H,3-5,8,11-12H2,1-2H3
• InChIKey: PDEXNVHXGUDQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-(4-pyridinyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-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): 2.5929227
• LogD (pH = 7.4): 2.5949855
• Log P: 2.595012
• 摩尔折射率: 123.6234 cm^3
• 极化性: 39.16417 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5