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

• ChemBase ID: 852570
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)(C)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)(C)C)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-16(15-27-4)25-18(23-17-7-6-12-22-20(17)25)8-5-9-19(26)24-13-10-21(2,3)11-14-24/h6-7,12,16H,5,8-11,13-15H2,1-4H3
• InChIKey: RPVCLLPWTAMEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.472694
• LogD (pH = 7.4): 2.4729044
• Log P: 2.4729073
• Molar Refractivity: 105.8395 cm^3
• Polarizability: 41.803703 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.77
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7