N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 700122
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(c(ncc1)C)c1ccc(NCc2cnc(nc2)OC)cc1
• Canonical SMILES: COc1ncc(cn1)CNc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H17N5O/c1-12-17-7-8-21(12)15-5-3-14(4-6-15)18-9-13-10-19-16(22-2)20-11-13/h3-8,10-11,18H,9H2,1-2H3
• InChIKey: BEDASWVFMBJMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: N-[(2-methoxypyrimidin-5-yl)methyl]-4-(2-methylimidazol-1-yl)aniline
• Synonyms: N-[(2-methoxy-5-pyrimidinyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5354684
• LogD (pH = 7.4): 1.5175618
• Log P: 1.6543307
• Molar Refractivity: 96.327 cm^3
• Polarizability: 32.48008 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.99
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5