methyl 2-{[7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}benzoate

• ChemBase ID: 527822
• Molecular Formular: C24H22N4O4
• Molecular Mass: 430.45588
• Monoisotopic Mass: 430.1641052
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H22N4O4/c1-32-23(30)19-6-2-3-7-20(19)27-24(31)28-13-11-16-9-10-18(14-17(16)15-28)26-22(29)21-8-4-5-12-25-21/h2-10,12,14H,11,13,15H2,1H3,(H,26,29)(H,27,31)
• InChIKey: JUQLEGFTCZSSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[7-(pyridine-2-amido)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]benzoate
• Synonyms: methyl 2-({[7-[(2-pyridinylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.737003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.00266
• LogD (pH = 7.4): 4.002645
• Log P: 4.002664
• Molar Refractivity: 122.3432 cm^3
• Polarizability: 45.036304 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -6.61
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4