3-[(4-formyl-1,4-diazepan-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 683097
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(C=O)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=CN1CCCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-20-8-6-14-30-22(18-28-12-7-13-29(19-31)17-16-28)23(26-24(20)30)25(32)27(2)15-11-21-9-4-3-5-10-21/h3-6,8-10,14,19H,7,11-13,15-18H2,1-2H3
• InChIKey: QQRJVCVDIXZTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-formyl-1,4-diazepan-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-[(4-formyl-1,4-diazepan-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-[(4-formyl-1,4-diazepan-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5712644
• LogD (pH = 7.4): 1.8136053
• Log P: 1.9166207
• Molar Refractivity: 127.9614 cm^3
• Polarizability: 47.9033 Å^3
• Polar Surface Area: 61.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -1.86
• Polar Surface Area: 61.16 Å^2
• Rotatable Bonds: 6