3-methyl-5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-oxazole

• ChemBase ID: 315889
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(C2N(Cc3c(ccs3)C)CCc3c2nc[nH]3)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C1N(CCc2c1nc[nH]2)Cc1sccc1C
• InChI: InChI=1S/C16H18N4OS/c1-10-4-6-22-14(10)8-20-5-3-12-15(18-9-17-12)16(20)13-7-11(2)19-21-13/h4,6-7,9,16H,3,5,8H2,1-2H3,(H,17,18)
• InChIKey: BMWHAIQVACHBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-oxazole
• Synonyms: 4-(3-methylisoxazol-5-yl)-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99556756
• LogD (pH = 7.4): 2.03173
• Log P: 2.1119547
• Molar Refractivity: 87.1434 cm^3
• Polarizability: 32.57976 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -1.23
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3