4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase ID: 830834
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-18-11-14(16(22)19-12)15(21)17-9-6-10-20(2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: ATTUAIJJSUVTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.948166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3666887
• LogD (pH = 7.4): 2.6302962
• Log P: 2.635094
• Molar Refractivity: 86.9992 cm^3
• Polarizability: 31.859596 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -2.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6