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

• ChemBase编号: 372869
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(nc(nc1N1CCN(Cc3ncccc3)CCC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCCN(CC2)Cc2ccccn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C20H27N7/c1-15(2)18-23-19-17(13-22-25(19)3)20(24-18)27-10-6-9-26(11-12-27)14-16-7-4-5-8-21-16/h4-5,7-8,13,15H,6,9-12,14H2,1-3H3
• InChIKey: FBJWWOMWRNGMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 6-isopropyl-1-methyl-4-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]-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): 0.9778532
• LogD (pH = 7.4): 2.595187
• Log P: 2.9126396
• 摩尔折射率: 119.3229 cm^3
• 极化性: 41.0775 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: 0.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4