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

• ChemBase ID: 529300
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(nc2n(c1CNCCCSC)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCCNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H30N4OS/c1-16-8-12-24-17(15-21-9-7-13-26-2)19(22-18(24)14-16)20(25)23-10-5-3-4-6-11-23/h8,12,14,21H,3-7,9-11,13,15H2,1-2H3
• InChIKey: UVDUKJLNIXLYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19426252
• LogD (pH = 7.4): 1.3996097
• Log P: 2.7383347
• Molar Refractivity: 111.1832 cm^3
• Polarizability: 42.002655 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.72
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 6