4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one

• ChemBase ID: 383685
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2n(ccc2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCn3c(C2)ccc3)nc2c1nccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-16(15-28-2)26-19(23-18-7-4-10-22-21(18)26)8-3-9-20(27)25-13-12-24-11-5-6-17(24)14-25/h4-7,10-11,16H,3,8-9,12-15H2,1-2H3
• InChIKey: PAXSSQNPAHWNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• IUPAC Traditional name: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• Synonyms: 2-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-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): 1.811771
• LogD (pH = 7.4): 1.8119817
• Log P: 1.8119843
• Molar Refractivity: 106.8504 cm^3
• Polarizability: 41.736732 Å^3
• Polar Surface Area: 65.18 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: 2.59
• LOG S: -3.81
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7