N-(oxolan-2-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 535761
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(ncc(C(=O)NCC2OCCC2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C16H18N4O2/c21-15(17-11-14-7-4-8-22-14)12-9-18-16(19-10-12)20-13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11H2,(H,17,21)(H,18,19,20)
• InChIKey: CBGMIAGOWSVKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6613472
• LogD (pH = 7.4): 1.6613507
• Log P: 1.6613526
• Molar Refractivity: 83.3843 cm^3
• Polarizability: 31.29002 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.86
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5