3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 432538
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12C(N(C(=O)CCc3c(onc3C)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O2/c1-12-15(13(2)26-23-12)3-4-17(25)24-10-7-16-18(22-11-21-16)19(24)14-5-8-20-9-6-14/h5-6,8-9,11,19H,3-4,7,10H2,1-2H3,(H,21,22)
• InChIKey: OGFZCPWKPMSVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017299
• LogD (pH = 7.4): 0.5159289
• Log P: 0.52886933
• Molar Refractivity: 97.3091 cm^3
• Polarizability: 36.48161 Å^3
• Polar Surface Area: 87.91 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: 0.2
• LOG S: -1.94
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4