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

• ChemBase ID: 759518
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c12c(c(nc(n2)C)NC(C(=O)NC)CCC)c(nn1C)C
• Canonical SMILES: CCCC(C(=O)NC)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C14H22N6O/c1-6-7-10(14(21)15-4)18-12-11-8(2)19-20(5)13(11)17-9(3)16-12/h10H,6-7H2,1-5H3,(H,15,21)(H,16,17,18)
• InChIKey: AOODWGJFEPHUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• IUPAC Traditional name: N-methyl-2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• Synonyms: N~1~-methyl-N~2~-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)norvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1358943
• LogD (pH = 7.4): 1.1361573
• Log P: 1.1361606
• Molar Refractivity: 94.0516 cm^3
• Polarizability: 30.885452 Å^3
• Polar Surface Area: 84.73 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: 0.61
• LOG S: -1.84
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5