2-(pyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase ID: 693252
• Molecular Formular: C23H18N4O
• Molecular Mass: 366.41522
• Monoisotopic Mass: 366.14806122
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cncnc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cncnc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H18N4O/c28-23(27-10-9-16-5-1-2-6-17(16)14-27)20-11-22(18-12-24-15-25-13-18)26-21-8-4-3-7-19(20)21/h1-8,11-13,15H,9-10,14H2
• InChIKey: YLWQXTUPDWNLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyrimidin-5-yl)quinoline
• Synonyms: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2-pyrimidin-5-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3027813
• LogD (pH = 7.4): 3.3028193
• Log P: 3.30282
• Molar Refractivity: 108.2018 cm^3
• Polarizability: 43.413616 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.51
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2