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

• ChemBase编号: 579480
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCN(C(C)C)CCC1)c(nn2C)C
• Canonical SMILES: CC(N1CCCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H27N7/c1-14(2)26-10-7-11-27(13-12-26)20-17-15(3)24-25(4)19(17)22-18(23-20)16-8-5-6-9-21-16/h5-6,8-9,14H,7,10-13H2,1-4H3
• InChIKey: WRLZXSORYFLMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-isopropyl-1,4-diazepane
• 别名: 4-(4-isopropyl-1,4-diazepan-1-yl)-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 1.1615782
• Log P: 3.033516
• 摩尔折射率: 130.2047 cm^3
• 极化性: 41.779068 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36818358

Provided by Chembridge

• Log P: 1.97
• LOG S: -2.54
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0