2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase ID: 678020
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCC1CN(CC1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-24-8-6-15(11-24)10-22-20(27)17-4-3-5-18-19(17)13-26(21(18)28)9-7-16-12-25(2)14-23-16/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,22,27)
• InChIKey: PTOONXLTBILMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC Traditional name: 2-[2-(1-methylimidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxo-3H-isoindole-4-carboxamide
• Synonyms: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.59623
• LogD (pH = 7.4): -1.3215015
• Log P: 0.32934064
• Molar Refractivity: 109.6701 cm^3
• Polarizability: 40.807556 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.198542

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.7
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6