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

• ChemBase ID: 677246
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](CO)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-7-8-21-25-22(20(28(21)13-18)14-26-10-3-6-19(26)15-29)23(30)27-11-9-16-4-1-2-5-17(16)12-27/h1-2,4-5,7-8,13,19,29H,3,6,9-12,14-15H2/t19-/m0/s1
• InChIKey: UEWBJYCQPQJCOY-IBGZPJMESA-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}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85791767
• LogD (pH = 7.4): 2.2773933
• Log P: 2.448659
• Molar Refractivity: 119.0869 cm^3
• Polarizability: 44.858448 Å^3
• Polar Surface Area: 61.08 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: 3.04
• LOG S: -4.0
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4