N-methyl-5-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide

• ChemBase ID: 426460
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(C(=O)NC)cc1)c1cnccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-19-18(26)14-6-5-12(27-14)9-21-16-13-10-22-25(2)17(13)24-15(23-16)11-4-3-7-20-8-11/h3-8,10H,9H2,1-2H3,(H,19,26)(H,21,23,24)
• InChIKey: LYMDEYBSHZRMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)furan-2-carboxamide
• Synonyms: N-methyl-5-{[(1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8013307
• LogD (pH = 7.4): 0.8094271
• Log P: 0.8095316
• Molar Refractivity: 122.5236 cm^3
• Polarizability: 37.46858 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.43
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5