4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepane

• ChemBase编号: 849019
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCCOCC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCOCCC1)C
• InChI: InChI=1S/C17H20N6O/c1-12-14-16(22(2)21-12)19-15(13-6-3-4-7-18-13)20-17(14)23-8-5-10-24-11-9-23/h3-4,6-7H,5,8-11H2,1-2H3
• InChIKey: KLUAFJFWJSPMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepane
• IUPAC传统名: 4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepane
• 别名: 1,3-dimethyl-4-(1,4-oxazepan-4-yl)-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1524606
• LogD (pH = 7.4): 2.1532934
• Log P: 2.153304
• 摩尔折射率: 114.0617 cm^3
• 极化性: 35.409664 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -3.4
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2