N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 560566
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-3-15-9-10-16(22-11-15)13-25(2)21(27)18-12-23-19(24-20(18)26)14-28-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: VBEVUCFFDBWNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564587
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8107219
• LogD (pH = 7.4): 3.8589067
• Log P: 3.8598635
• Molar Refractivity: 106.0507 cm^3
• Polarizability: 40.083347 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -1.98
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7