4-ethyl-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase ID: 775555
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(c1nc(nc(c1)CC)C)C2
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-3-15-11-18(21-13(2)20-15)24-10-9-16-17(12-24)23-19(22-16)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: BPQCFCGIRXJTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC Traditional name: 4-ethyl-2-methyl-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• Synonyms: 5-(6-ethyl-2-methylpyrimidin-4-yl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.247549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9400909
• LogD (pH = 7.4): 3.6118088
• Log P: 3.7198384
• Molar Refractivity: 106.7515 cm^3
• Polarizability: 36.439514 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.02
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3