1-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 359531
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: C1(=O)NC(C(=O)NCCNc2cnccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H18N4O2/c22-16-14-6-2-1-4-12(14)10-15(21-16)17(23)20-9-8-19-13-5-3-7-18-11-13/h1-7,11,15,19H,8-10H2,(H,20,23)(H,21,22)
• InChIKey: LCHDSYPEPSASBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 1-oxo-N-[2-(pyridin-3-ylamino)ethyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: 1-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.025537135
• LogD (pH = 7.4): 0.24556795
• Log P: 0.2509503
• Molar Refractivity: 88.0174 cm^3
• Polarizability: 32.690742 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.35
• LOG S: -1.62
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5