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

• ChemBase ID: 536313
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c([nH]c2c1CN(Cc1nc(oc1)C(C)C)CC2)c1cnccc1
• Canonical SMILES: CC(c1occ(n1)CN1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)18-20-14(11-24-18)9-23-7-5-15-16(10-23)22-17(21-15)13-4-3-6-19-8-13/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: NOFZZZYZJACFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0318334
• LogD (pH = 7.4): 1.5185018
• Log P: 1.5303537
• Molar Refractivity: 101.7174 cm^3
• Polarizability: 35.60966 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -1.33
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4