(2R)-2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide

• ChemBase编号: 736075
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12c(N[C@@H](C(=O)N)CC(C)C)ncnc1n(nc2C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)Nc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C13H20N6O/c1-7(2)5-9(11(14)20)17-12-10-8(3)18-19(4)13(10)16-6-15-12/h6-7,9H,5H2,1-4H3,(H2,14,20)(H,15,16,17)/t9-/m1/s1
• InChIKey: QWELWUSORDFCEM-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide
• IUPAC传统名: (2R)-2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide
• 别名: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-D-leucinamide

理论计算性质

JChem

• Acid pKa: 14.330893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25448975
• LogD (pH = 7.4): 0.5258518
• Log P: 0.5564564
• 摩尔折射率: 89.0791 cm^3
• 极化性: 29.12613 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5