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

• ChemBase ID: 433752
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(=O)NCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNC(=O)CC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H27N5O3/c1-14(13-27-2)24-16(22-15-5-4-9-21-19(15)24)6-3-7-18(26)23-11-8-17(25)20-10-12-23/h4-5,9,14H,3,6-8,10-13H2,1-2H3,(H,20,25)
• InChIKey: OUIRREWZMIQIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0045338776
• LogD (pH = 7.4): -0.0043233056
• Log P: -0.0043205773
• Molar Refractivity: 100.2077 cm^3
• Polarizability: 39.35365 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: -0.74
• LOG S: -3.2
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7