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

• ChemBase ID: 608301
• Molecular Formular: C23H24ClN5O2
• Molecular Mass: 437.92196
• Monoisotopic Mass: 437.16185271
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](C(=O)N)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24ClN5O2/c24-17-7-8-20-26-21(23(31)28-11-9-15-4-1-2-5-16(15)12-28)19(29(20)13-17)14-27-10-3-6-18(27)22(25)30/h1-2,4-5,7-8,13,18H,3,6,9-12,14H2,(H2,25,30)/t18-/m0/s1
• InChIKey: HPWYLAMWKCTXEA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.535601
• LogD (pH = 7.4): 1.95296
• Log P: 1.9619908
• Molar Refractivity: 120.7765 cm^3
• Polarizability: 45.45961 Å^3
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -3.33
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 4