N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 613895
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1c(=O)[nH]cnc1CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H14N6O2/c23-14-6-13(20-10-21-14)9-17-15(24)11-7-18-16(19-8-11)22-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,17,24)(H,18,19,22)(H,20,21,23)
• InChIKey: IBYYPIQRDUNLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.0903 cm^3
• Polarizability: 32.321217 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.422101
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.35866567
• LogD (pH = 7.4): 0.35508296
• Log P: 0.35872075

供应商提供(Chembridge)

• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -2.12