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

• ChemBase ID: 675004
• Molecular Formular: C16H15N9O2
• Molecular Mass: 365.3494
• Monoisotopic Mass: 365.13487077
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)c1cnccc1)n(nc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C16H15N9O2/c1-17-16(26)14-21-11(27-24-14)8-19-13-10-7-20-25(2)15(10)23-12(22-13)9-4-3-5-18-6-9/h3-7H,8H2,1-2H3,(H,17,26)(H,19,22,23)
• InChIKey: ZEFWZANUGKJTQI-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)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: N-methyl-5-({[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634659
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.56026334
• LogD (pH = 7.4): 0.56835574
• Log P: 0.56846243
• Molar Refractivity: 119.8592 cm^3
• Polarizability: 35.781452 Å^3
• Polar Surface Area: 136.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.2
• LOG S: -2.15
• Polar Surface Area: 136.54 Å^2
• Rotatable Bonds: 5