N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 597730
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C1(C(=O)NCCc2nc(nc(c2)O)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H19N3O3/c1-11-19-14(9-16(21)20-11)6-7-18-17(22)13-8-12-4-2-3-5-15(12)23-10-13/h2-5,9,13H,6-8,10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: BPGUZEVJHUHSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0857108
• LogD (pH = 7.4): 2.0857131
• Log P: 2.0857239
• Molar Refractivity: 85.6095 cm^3
• Polarizability: 32.72397 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.84
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4