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

• ChemBase编号: 342247
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(nc(nc1N1CCN(C(C)C)CCC1)c1cnccc1)n(nc2)C
• Canonical SMILES: CC(N1CCCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H25N7/c1-14(2)25-8-5-9-26(11-10-25)19-16-13-21-24(3)18(16)22-17(23-19)15-6-4-7-20-12-15/h4,6-7,12-14H,5,8-11H2,1-3H3
• InChIKey: SHLAJERELZYSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-isopropyl-4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-isopropyl-1,4-diazepan-1-yl)-1-methyl-6-(3-pyridinyl)-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): -0.96857536
• LogD (pH = 7.4): 0.5654658
• Log P: 2.445675
• 摩尔折射率: 125.9852 cm^3
• 极化性: 40.008644 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.04
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3