4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 498310
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12n(cc(n1)CNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O)ccc(c2)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCc1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C21H19N5O2/c1-13-4-3-5-15(8-13)19-22-11-17(21(28)25-19)20(27)23-10-16-12-26-7-6-14(2)9-18(26)24-16/h3-9,11-12H,10H2,1-2H3,(H,23,27)(H,22,25,28)
• InChIKey: YKLPSWOYPHNQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(3-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.17796 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.783373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6962361
• LogD (pH = 7.4): 4.245596
• Log P: 4.261101
• Molar Refractivity: 118.4541 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -4.86