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

• ChemBase ID: 753498
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCSCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCSCC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H26N4O2S/c1-14(13-24-2)22-16(20-15-5-4-8-19-18(15)22)6-3-7-17(23)21-9-11-25-12-10-21/h4-5,8,14H,3,6-7,9-13H2,1-2H3
• InChIKey: KUHHKFSJPQXPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3964204
• LogD (pH = 7.4): 1.396631
• Log P: 1.3966336
• Molar Refractivity: 100.0339 cm^3
• Polarizability: 39.34468 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: 1.35
• LOG S: -3.19
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7