N,1-dimethyl-6-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 454357
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(nc(nc1N(Cc1noc3c1CCCC3)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H21N7O/c1-26(12-16-14-7-3-4-8-17(14)28-25-16)19-15-11-22-27(2)20(15)24-18(23-19)13-6-5-9-21-10-13/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: PQXZDOOEDQXMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-pyridin-3-yl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-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): 3.213774
• LogD (pH = 7.4): 3.2322628
• Log P: 3.2325034
• 摩尔折射率: 128.9484 cm^3
• 极化性: 40.210278 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.57
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4