1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}azepane

• ChemBase编号: 715806
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12c(nc(nc1N1CCC(N3CCCCCC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCC(CC2)N2CCCCCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C20H32N6/c1-15(2)18-22-19-17(14-21-24(19)3)20(23-18)26-12-8-16(9-13-26)25-10-6-4-5-7-11-25/h14-16H,4-13H2,1-3H3
• InChIKey: KYIQNHJMNNZLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}azepane
• IUPAC传统名: 1-(1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)azepane
• 别名: 4-[4-(1-azepanyl)-1-piperidinyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.046517465
• LogD (pH = 7.4): 0.83675396
• Log P: 3.610773
• 摩尔折射率: 118.668 cm^3
• 极化性: 40.86498 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3