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

• ChemBase ID: 346738
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: N1(C(=O)NCCC(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C21H24N4O4/c1-2-29-19(26)7-11-23-21(28)25-12-8-15-3-4-18(13-17(15)14-25)24-20(27)16-5-9-22-10-6-16/h3-6,9-10,13H,2,7-8,11-12,14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: CKGJFRCHAHLYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[7-(pyridine-4-amido)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanoate
• Synonyms: ethyl N-{[7-(isonicotinoylamino)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1632291
• LogD (pH = 7.4): 1.1634628
• Log P: 1.1634663
• Molar Refractivity: 109.4332 cm^3
• Polarizability: 41.019646 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -5.86
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5