4-hydroxy-N-(2-methoxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 329017
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(c(C(=O)NCC(OC)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCC(CNC(=O)c1cnc(nc1O)c1ccc(cc1)C)OC
• InChI: InChI=1S/C17H21N3O3/c1-4-13(23-3)9-19-16(21)14-10-18-15(20-17(14)22)12-7-5-11(2)6-8-12/h5-8,10,13H,4,9H2,1-3H3,(H,19,21)(H,18,20,22)
• InChIKey: WWQYGRYBFAKAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-methoxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(2-methoxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(2-methoxybutyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.794892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6926873
• LogD (pH = 7.4): 3.692521
• Log P: 3.6926908
• Molar Refractivity: 99.4304 cm^3
• Polarizability: 33.92534 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: 2.65
• LOG S: -3.76
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6