2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 668795
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15-17(20(26)22-10-12-24-11-4-8-19(24)25)6-2-7-18(15)23-14-16-5-3-9-21-13-16/h2-3,5-7,9,13,23H,4,8,10-12,14H2,1H3,(H,22,26)
• InChIKey: WJXBJGIPMQHNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93881303
• LogD (pH = 7.4): 1.0120659
• Log P: 1.0131042
• Molar Refractivity: 102.9094 cm^3
• Polarizability: 38.13006 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -1.15
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7