2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 548922
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N(C(=O)c1cnc(nc1)CC)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c1-3-18-22-12-17(13-23-18)20(25)24-19(16-8-10-21-11-9-16)15-6-4-14(2)5-7-15/h4-13,19H,3H2,1-2H3,(H,24,25)
• InChIKey: NFZUMJKIHVMKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.223682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8882263
• LogD (pH = 7.4): 2.9938097
• Log P: 2.9953842
• Molar Refractivity: 97.7284 cm^3
• Polarizability: 36.86882 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -2.68
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5