N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 734687
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H24N4O2/c1-2-11-23-19-6-4-3-5-18(19)21(27)25(14-16-9-12-22-13-10-16)15-17-7-8-20(26)24-17/h2-6,9-10,12-13,17,23H,1,7-8,11,14-15H2,(H,24,26)/t17-/m0/s1
• InChIKey: AZQYWLHWIDVMTF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(prop-2-en-1-ylamino)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 2-(allylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8305641
• LogD (pH = 7.4): 1.9390733
• Log P: 1.9406997
• Molar Refractivity: 106.7011 cm^3
• Polarizability: 39.804417 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -1.87
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8