N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase ID: 669821
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: N1(C(=O)/C=C/c2cnccc2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)/C=C/c1cccnc1
• InChI: InChI=1S/C23H20N4O2/c28-22(6-3-17-2-1-10-25-15-17)27-13-9-18-4-5-21(14-20(18)16-27)26-23(29)19-7-11-24-12-8-19/h1-8,10-12,14-15H,9,13,16H2,(H,26,29)/b6-3+
• InChIKey: TUGAKTZMFUITEG-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• Synonyms: N-{2-[(2E)-3-(3-pyridinyl)-2-propenoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1210685
• LogD (pH = 7.4): 2.1963248
• Log P: 2.1973975
• Molar Refractivity: 113.8174 cm^3
• Polarizability: 42.088257 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -5.18
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4