{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1-phenylethyl)amine

• ChemBase ID: 642660
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(nc2n(c1CNC(c1ccccc1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNC(c1ccccc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H30N4O/c1-18-12-15-28-21(17-25-19(2)20-10-6-5-7-11-20)23(26-22(28)16-18)24(29)27-13-8-3-4-9-14-27/h5-7,10-12,15-16,19,25H,3-4,8-9,13-14,17H2,1-2H3
• InChIKey: YLMDXFWILQZWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1-phenylethyl)amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1-phenylethyl)amine
• Synonyms: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3039268
• LogD (pH = 7.4): 3.0356984
• Log P: 3.8711464
• Molar Refractivity: 118.3773 cm^3
• Polarizability: 44.862644 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.07
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5