N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 685586
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c(c(C(=O)NCc2c(ccc(c2)C)C)cnc1c1ncccc1)O
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H18N4O2/c1-12-6-7-13(2)14(9-12)10-22-18(24)15-11-21-17(23-19(15)25)16-5-3-4-8-20-16/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: IRRXPVMYXYGPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2,5-dimethylbenzyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.287011
• LogD (pH = 7.4): 4.286792
• Log P: 4.287047
• Molar Refractivity: 106.569 cm^3
• Polarizability: 36.333374 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.22
• LOG S: -4.39
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4