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

• ChemBase ID: 736075
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentanamide
• Synonyms: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25448975
• LogD (pH = 7.4): 0.5258518
• Log P: 0.5564564
• Molar Refractivity: 89.0791 cm^3
• Polarizability: 29.12613 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.44
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5