(2S,3S)-2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylpentanamide

• ChemBase ID: 712636
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c12c(c(nc(n1)C)N[C@H](C(=O)N)[C@H](CC)C)cnn2C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C13H20N6O/c1-5-7(2)10(11(14)20)18-12-9-6-15-19(4)13(9)17-8(3)16-12/h6-7,10H,5H2,1-4H3,(H2,14,20)(H,16,17,18)/t7-,10-/m0/s1
• InChIKey: GOPMVGDLRTYLKM-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylpentanamide
• Synonyms: N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.905754
• LogD (pH = 7.4): 1.078037
• Log P: 1.0807465
• Molar Refractivity: 89.035 cm^3
• Polarizability: 29.12725 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: 1.03
• LOG S: -2.1
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5