4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 826272
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(c(C(=O)NC(c2n(ccn2)C)CCC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-4-6-16(18-21-9-10-25(18)3)23-19(26)15-12-22-17(24-20(15)27)14-8-5-7-13(2)11-14/h5,7-12,16H,4,6H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: DXSGZRGCDNDSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(1-methylimidazol-2-yl)butyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7881675
• LogD (pH = 7.4): 4.302176
• Log P: 4.3178844
• Molar Refractivity: 114.8541 cm^3
• Polarizability: 39.557575 Å^3
• Polar Surface Area: 92.93 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: 2.96
• LOG S: -4.39
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6