4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(piperazin-1-yl)butan-1-one

• ChemBase ID: 509699
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCNCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNCC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H27N5O2/c1-14(13-25-2)23-16(21-15-5-4-8-20-18(15)23)6-3-7-17(24)22-11-9-19-10-12-22/h4-5,8,14,19H,3,6-7,9-13H2,1-2H3
• InChIKey: WRVZCRJGBLFLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(piperazin-1-yl)butan-1-one
• Synonyms: 3-(2-methoxy-1-methylethyl)-2-(4-oxo-4-piperazin-1-ylbutyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7755617
• LogD (pH = 7.4): -0.061297562
• Log P: 0.4995465
• Molar Refractivity: 95.4292 cm^3
• Polarizability: 37.808357 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.13
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7