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

• ChemBase ID: 511168
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(=O)NCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNC(=O)C2)nc2c1nccc2)C
• InChI: InChI=1S/C18H25N5O3/c1-13(12-26-2)23-15(21-14-5-4-8-20-18(14)23)6-3-7-17(25)22-10-9-19-16(24)11-22/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,19,24)
• InChIKey: WHXYPWVQGTZEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperazin-2-one
• IUPAC Traditional name: 4-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}piperazin-2-one
• Synonyms: 4-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24154654
• LogD (pH = 7.4): -0.24133609
• Log P: -0.24133332
• Molar Refractivity: 95.5083 cm^3
• Polarizability: 37.517963 Å^3
• Polar Surface Area: 89.35 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: -1.1
• LOG S: -2.68
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7