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

• ChemBase ID: 693849
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(c(C(=O)NCCCCO)cnc1c1ccc(cc1)C)O
• Canonical SMILES: OCCCCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O3/c1-11-4-6-12(7-5-11)14-18-10-13(16(22)19-14)15(21)17-8-2-3-9-20/h4-7,10,20H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,22)
• InChIKey: LEMOMKAFIWNGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.797695
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7647038
• LogD (pH = 7.4): 2.7645385
• Log P: 2.7647073
• Molar Refractivity: 95.2464 cm^3
• Polarizability: 32.014835 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.65
• LOG S: -2.81
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6