N-[(4-cyanophenyl)methyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 518633
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H14N4O2/c17-7-10-1-3-11(4-2-10)8-19-15(21)13-9-18-14(12-5-6-12)20-16(13)22/h1-4,9,12H,5-6,8H2,(H,19,21)(H,18,20,22)
• InChIKey: OUEFWTDVEJYDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(4-cyanobenzyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.648066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8549839
• LogD (pH = 7.4): 0.8341833
• Log P: 0.8552581
• Molar Refractivity: 79.8763 cm^3
• Polarizability: 30.19425 Å^3
• Polar Surface Area: 94.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.75
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 4