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

• ChemBase编号: 525460
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12c(nc(nc1N1CCN(C(=O)C3CC3)CCC1)c1ccncc1)n(nc2)C
• Canonical SMILES: O=C(C1CC1)N1CCCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-25-18-16(13-22-25)19(24-17(23-18)14-5-7-21-8-6-14)26-9-2-10-27(12-11-26)20(28)15-3-4-15/h5-8,13,15H,2-4,9-12H2,1H3
• InChIKey: GOPKEEDCHRERAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-1-methyl-6-(4-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): 1.6912667
• LogD (pH = 7.4): 1.7133818
• Log P: 1.7136705
• 摩尔折射率: 128.4882 cm^3
• 极化性: 40.794918 Å^3
• 极化表面积: 80.04 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: 0.08
• LOG S: -3.33
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3