8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 521778
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12n(ncc1CNC(=O)C1Cc3c(OC1)c(OC)ccc3)cccn2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-15-5-2-4-12-8-13(11-25-16(12)15)18(23)20-9-14-10-21-22-7-3-6-19-17(14)22/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)
• InChIKey: SFALOOPWPFCHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3419272
• LogD (pH = 7.4): 1.3419455
• Log P: 1.3419458
• Molar Refractivity: 102.028 cm^3
• Polarizability: 34.882423 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.21
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4