N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 461429
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-14-10-20-9-8-15(14)13-24(2)18(25)16-11-21-19(22-12-16)23-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,22,23)
• InChIKey: PBNFEAPFUWAUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2110624
• LogD (pH = 7.4): 2.4813037
• Log P: 2.4866617
• Molar Refractivity: 97.5232 cm^3
• Polarizability: 36.244503 Å^3
• Polar Surface Area: 71.01 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: 0.88
• LOG S: -1.08
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5