4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 673675
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(c(C(=O)NCCCC2COCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C19H23N3O3/c1-13-4-6-15(7-5-13)17-21-11-16(19(24)22-17)18(23)20-9-2-3-14-8-10-25-12-14/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: KJXRNPIYDANGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(4-methylphenyl)-N-[3-(oxolan-3-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(4-methylphenyl)-N-[3-(tetrahydrofuran-3-yl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.797699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.670803
• LogD (pH = 7.4): 3.6706378
• Log P: 3.6708066
• Molar Refractivity: 107.3386 cm^3
• Polarizability: 36.87909 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.7
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6