N-[2-(pyrrolidine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 766582
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)C2CNCC2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)C1CNCC1
• InChI: InChI=1S/C20H22N4O2/c25-19(18-3-1-2-8-22-18)23-17-5-4-14-7-10-24(13-16(14)11-17)20(26)15-6-9-21-12-15/h1-5,8,11,15,21H,6-7,9-10,12-13H2,(H,23,25)
• InChIKey: ZXDUUTVMEJYEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(pyrrolidin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9781218
• LogD (pH = 7.4): -1.6086016
• Log P: 1.2564048
• Molar Refractivity: 100.8627 cm^3
• Polarizability: 38.04776 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.4
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3