1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane

• ChemBase ID: 759409
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCSCC1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CN1CCSCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-16-6-9-24-17(15-22-10-12-26-13-11-22)19(21-18(24)14-16)20(25)23-7-4-2-3-5-8-23/h6,9,14H,2-5,7-8,10-13,15H2,1H3
• InChIKey: YZEPXBOHGLJAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane
• Synonyms: 2-(1-azepanylcarbonyl)-7-methyl-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99603933
• LogD (pH = 7.4): 2.3378446
• Log P: 2.474305
• Molar Refractivity: 110.0007 cm^3
• Polarizability: 41.27554 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3