{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase ID: 833593
• Molecular Formular: C23H27ClN4O
• Molecular Mass: 410.93968
• Monoisotopic Mass: 410.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC(C)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C23H27ClN4O/c1-16(2)12-26(3)15-20-22(25-21-9-8-19(24)14-28(20)21)23(29)27-11-10-17-6-4-5-7-18(17)13-27/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: WNTSKWXHHZPLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC Traditional name: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-methylpropyl)amine
• Synonyms: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,2-dimethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0411505
• LogD (pH = 7.4): 2.7924721
• Log P: 3.9174995
• Molar Refractivity: 119.3276 cm^3
• Polarizability: 44.956146 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -4.4
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4