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

• ChemBase ID: 841906
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(N2CCOCC2)C1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CC(C2)N2CCOCC2)nc2c1nccc2)C
• InChI: InChI=1S/C21H31N5O3/c1-16(15-28-2)26-19(23-18-5-4-8-22-21(18)26)6-3-7-20(27)25-13-17(14-25)24-9-11-29-12-10-24/h4-5,8,16-17H,3,6-7,9-15H2,1-2H3
• InChIKey: BHZXLTQVWMOFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.37788168
• LogD (pH = 7.4): 0.71725243
• Log P: 0.72386104
• Molar Refractivity: 109.4686 cm^3
• Polarizability: 43.30471 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.18
• LOG S: -3.64
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 8