N-(3-methoxyphenyl)-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 433936
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C23H22N4O3/c1-30-21-4-2-3-19(14-21)26-23(29)27-12-9-16-5-6-20(13-18(16)15-27)25-22(28)17-7-10-24-11-8-17/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: KWTYXSTVRAREFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-7-(pyridine-4-amido)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-7-(pyridine-4-amido)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-(isonicotinoylamino)-N-(3-methoxyphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8054283
• LogD (pH = 7.4): 2.8056607
• Log P: 2.8056655
• Molar Refractivity: 117.1531 cm^3
• Polarizability: 43.115562 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -5.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3