N-[(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 716059
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-13(26)20-10-14-6-5-9-25(12-14)19-16-11-21-24(2)18(16)22-17(23-19)15-7-3-4-8-15/h11,14-15H,3-10,12H2,1-2H3,(H,20,26)
• InChIKey: NEAHGNMVNXGDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]acetamide
• 别名: N-{[1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.517144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3162768
• LogD (pH = 7.4): 2.3163564
• Log P: 2.3163574
• 摩尔折射率: 113.4185 cm^3
• 极化性: 38.707508 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4