N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 482837
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(cnc1)CNC(=O)c1cnc(nc1)Nc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-14(2)12-25-13-20-10-17(25)11-21-18(26)15-8-22-19(23-9-15)24-16-6-4-3-5-7-16/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: XXFBZSUVMYLJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.749083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7614778
• LogD (pH = 7.4): 2.2042212
• Log P: 2.236747
• Molar Refractivity: 101.2154 cm^3
• Polarizability: 37.64153 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7