N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 417957
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: C1(C(=O)NCc2cc(ncn2)O)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H15N3O3/c19-14-6-12(17-9-18-14)7-16-15(20)11-5-10-3-1-2-4-13(10)21-8-11/h1-4,6,9,11H,5,7-8H2,(H,16,20)(H,17,18,19)
• InChIKey: SLMRUAJZERFTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(6-hydroxypyrimidin-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.674261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2687422
• LogD (pH = 7.4): 1.2687212
• Log P: 1.268744
• Molar Refractivity: 76.2857 cm^3
• Polarizability: 29.126123 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.06
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3