N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 323269
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-20-8-9-23(13)12-19(6-7-19)11-22-18(25)16-10-21-17(24)15-5-3-2-4-14(15)16/h2-5,8-10H,6-7,11-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZAWUVOJDDWHEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18240345
• LogD (pH = 7.4): 0.58656794
• Log P: 0.829951
• Molar Refractivity: 94.3576 cm^3
• Polarizability: 35.646984 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -3.19
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5