4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 383226
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-4-18(17-7-5-6-12-22-17)25(3)21(27)16-13-23-19(24-20(16)26)15-10-8-14(2)9-11-15/h5-13,18H,4H2,1-3H3,(H,23,24,26)
• InChIKey: AGOFORZROZUWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(pyridin-2-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(1-pyridin-2-ylpropyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.782232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.798158
• LogD (pH = 7.4): 4.812168
• Log P: 4.812529
• Molar Refractivity: 115.2922 cm^3
• Polarizability: 40.081005 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -2.39
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5