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

• ChemBase ID: 522768
• Molecular Formular: C24H25ClN6O
• Molecular Mass: 448.9479
• Monoisotopic Mass: 448.17783713
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCc1c[nH]nc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C24H25ClN6O/c1-29(10-8-17-12-26-27-13-17)16-21-23(28-22-7-6-20(25)15-31(21)22)24(32)30-11-9-18-4-2-3-5-19(18)14-30/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,26,27)
• InChIKey: MRMQIVNKVKGJJZ-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-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• Synonyms: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50855535
• LogD (pH = 7.4): 2.2745948
• Log P: 2.9905148
• Molar Refractivity: 128.6384 cm^3
• Polarizability: 47.60509 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.89
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 6