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

• ChemBase编号: 391774
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12nc(nc(c1cnn2C)NC(C(=O)NC)CCC)C(C)C
• Canonical SMILES: CCCC(C(=O)NC)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H24N6O/c1-6-7-11(15(22)16-4)18-13-10-8-17-21(5)14(10)20-12(19-13)9(2)3/h8-9,11H,6-7H2,1-5H3,(H,16,22)(H,18,19,20)
• InChIKey: JWLJSFBETJYGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanamide
• IUPAC传统名: 2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylpentanamide
• 别名: N~2~-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~-methylnorvalinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.495559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1209483
• LogD (pH = 7.4): 2.1210628
• Log P: 2.1210642
• 摩尔折射率: 98.6615 cm^3
• 极化性: 32.801193 Å^3
• 极化表面积: 84.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.3
• 极化表面积: 84.73 Å^2