N-(3-cyanothiophen-2-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 863355
• Molecular Formular: C22H20N4OS
• Molecular Mass: 388.4854
• Monoisotopic Mass: 388.13578228
• SMILES: c1(c(C#N)ccs1)NC(=O)c1cc(CN2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1cccc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H20N4OS/c23-14-18-9-12-28-22(18)25-21(27)17-6-3-5-16(13-17)15-26-11-4-8-20(26)19-7-1-2-10-24-19/h1-3,5-7,9-10,12-13,20H,4,8,11,15H2,(H,25,27)
• InChIKey: JXONCLJCOQXHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanothiophen-2-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-cyanothiophen-2-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(3-cyano-2-thienyl)-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1954975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.430307
• LogD (pH = 7.4): 3.845513
• Log P: 4.0150876
• Molar Refractivity: 111.3413 cm^3
• Polarizability: 42.12725 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.09
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 5