{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(2H-1,3-benzodioxol-5-ylmethyl)amine

• ChemBase ID: 328041
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(nc2n(c1CNCc1cc3c(OCO3)cc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1ccc2c(c1)OCO2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H28N4O3/c1-17-8-11-28-19(15-25-14-18-6-7-20-21(13-18)31-16-30-20)23(26-22(28)12-17)24(29)27-9-4-2-3-5-10-27/h6-8,11-13,25H,2-5,9-10,14-16H2,1H3
• InChIKey: NLWHDPDNZLCSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(2H-1,3-benzodioxol-5-ylmethyl)amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(2H-1,3-benzodioxol-5-ylmethyl)amine
• Synonyms: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7809881
• LogD (pH = 7.4): 2.499324
• Log P: 3.0778048
• Molar Refractivity: 119.7254 cm^3
• Polarizability: 45.47555 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -4.29
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5