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

• ChemBase编号: 600237
• 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)c1cnccc1)n(nc2)C
• Canonical SMILES: O=C(C1CC1)N1CCCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-25-18-16(13-22-25)19(24-17(23-18)15-4-2-7-21-12-15)26-8-3-9-27(11-10-26)20(28)14-5-6-14/h2,4,7,12-14H,3,5-6,8-11H2,1H3
• InChIKey: PDFNSFGZMWXLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-[4-(cyclopropylcarbonyl)-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): 1.6945496
• LogD (pH = 7.4): 1.7134248
• Log P: 1.7136705
• 摩尔折射率: 128.4882 cm^3
• 极化性: 40.796913 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: 0.27
• LOG S: -3.49
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3