2-methyl-6-[1-(pentan-2-yl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 340061
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(n(ccn1)C(CCC)C)c1nc(ccc1)C
• Canonical SMILES: CCCC(n1ccnc1c1cccc(n1)C)C
• InChI: InChI=1S/C14H19N3/c1-4-6-12(3)17-10-9-15-14(17)13-8-5-7-11(2)16-13/h5,7-10,12H,4,6H2,1-3H3
• InChIKey: RFJQKFSJBPRZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(pentan-2-yl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 2-methyl-6-[1-(pentan-2-yl)imidazol-2-yl]pyridine
• Synonyms: 2-methyl-6-[1-(1-methylbutyl)-1H-imidazol-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1412292
• LogD (pH = 7.4): 3.1432188
• Log P: 3.1432443
• Molar Refractivity: 79.3661 cm^3
• Polarizability: 27.438337 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -3.28
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4