N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-5-phenylpyridin-2-amine

• ChemBase ID: 763650
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: n1(c(cnc1C)CNc1ncc(c2ccccc2)cc1)C
• Canonical SMILES: Cn1c(CNc2ccc(cn2)c2ccccc2)cnc1C
• InChI: InChI=1S/C17H18N4/c1-13-18-11-16(21(13)2)12-20-17-9-8-15(10-19-17)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20)
• InChIKey: KTBZCXWCQXFMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-5-phenylpyridin-2-amine
• IUPAC Traditional name: N-[(2,3-dimethylimidazol-4-yl)methyl]-5-phenylpyridin-2-amine
• Synonyms: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-5-phenyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.228851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7582944
• LogD (pH = 7.4): 2.1874406
• Log P: 2.3427794
• Molar Refractivity: 86.3269 cm^3
• Polarizability: 33.339306 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.42
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4