N,1,3-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 792857
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(c(nc(n1)c1ncccc1)N(Cc1nc(on1)C(C)C)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H22N8O/c1-11(2)19-21-14(25-28-19)10-26(4)17-15-12(3)24-27(5)18(15)23-16(22-17)13-8-6-7-9-20-13/h6-9,11H,10H2,1-5H3
• InChIKey: FWBZLMMQJAGKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7872732
• LogD (pH = 7.4): 3.7880714
• Log P: 3.7880816
• 摩尔折射率: 128.5033 cm^3
• 极化性: 40.077324 Å^3
• 极化表面积: 98.65 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: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5