N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 837030
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15N3O3/c19-14(12-7-16-9-18-15(12)20)17-6-10-5-11-3-1-2-4-13(11)21-8-10/h1-4,7,9-10H,5-6,8H2,(H,17,19)(H,16,18,20)
• InChIKey: CWGLJSYIAJGFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23456529
• LogD (pH = 7.4): 0.22794732
• Log P: 0.2346536
• Molar Refractivity: 76.1244 cm^3
• Polarizability: 29.052431 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.4
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3