N-[2-(6-methylpyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 340972
• Molecular Formular: C26H25N3O2
• Molecular Mass: 411.4956
• Monoisotopic Mass: 411.19467706
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4nc(ccc4)C)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2/c1-18-6-5-9-23(27-18)24(30)29-15-12-19-10-11-22(16-20(19)17-29)28-25(31)26(13-14-26)21-7-3-2-4-8-21/h2-11,16H,12-15,17H2,1H3,(H,28,31)
• InChIKey: RNCXRVWRSCEKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methylpyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{2-[(6-methyl-2-pyridinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.042387
• LogD (pH = 7.4): 4.0424714
• Log P: 4.042473
• Molar Refractivity: 121.7728 cm^3
• Polarizability: 45.845016 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -6.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4