N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide

• ChemBase ID: 551972
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N[C@@H]1[C@@H](CC1)N)C
• Canonical SMILES: Cc1cc(nc2c1c(=O)[nH][nH]2)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H15N5O2/c1-5-4-8(11(18)15-7-3-2-6(7)13)14-10-9(5)12(19)17-16-10/h4,6-7H,2-3,13H2,1H3,(H,15,18)(H2,14,16,17,19)/t6-,7+/m1/s1
• InChIKey: XQQCDYAIOYCEML-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.864481
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2609372
• LogD (pH = 7.4): -1.0759753
• Log P: 0.09667725
• Molar Refractivity: 70.3911 cm^3
• Polarizability: 25.519655 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.98
• LOG S: -1.58
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 2