N-[(4-hydroxyazepan-4-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase ID: 422022
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n12c(nc(c1)CCC(=O)NCC1(CCNCCC1)O)cccc2
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H24N4O2/c22-16(19-13-17(23)7-3-9-18-10-8-17)6-5-14-12-21-11-2-1-4-15(21)20-14/h1-2,4,11-12,18,23H,3,5-10,13H2,(H,19,22)
• InChIKey: MDZVOXKUDPTEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.337722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.4190197
• LogD (pH = 7.4): -2.858049
• Log P: -0.47269663
• Molar Refractivity: 89.123 cm^3
• Polarizability: 34.329075 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.15
• LOG S: -2.69
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 5