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

• ChemBase ID: 855295
• Molecular Formular: C25H24ClN5O
• Molecular Mass: 445.94396
• Monoisotopic Mass: 445.16693809
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1cnccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C25H24ClN5O/c1-29(14-18-5-4-11-27-13-18)17-22-24(28-23-9-8-21(26)16-31(22)23)25(32)30-12-10-19-6-2-3-7-20(19)15-30/h2-9,11,13,16H,10,12,14-15,17H2,1H3
• InChIKey: XSJQATIQFPJRKT-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)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7209741
• LogD (pH = 7.4): 3.0489442
• Log P: 3.179997
• Molar Refractivity: 128.0391 cm^3
• Polarizability: 48.12447 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -3.94
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5