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

• ChemBase ID: 602907
• Molecular Formular: C24H34N6O
• Molecular Mass: 422.56636
• Monoisotopic Mass: 422.27940974
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)C(C)(C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1n[nH]c(c1)C(C)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H34N6O/c1-17-9-12-30-19(16-25-15-18-14-20(28-27-18)24(2,3)4)22(26-21(30)13-17)23(31)29-10-7-5-6-8-11-29/h9,12-14,25H,5-8,10-11,15-16H2,1-4H3,(H,27,28)
• InChIKey: AOALHPSZXIHZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9882019
• LogD (pH = 7.4): 3.2079659
• Log P: 3.3052847
• Molar Refractivity: 125.6671 cm^3
• Polarizability: 47.103817 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -5.65
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 6