N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 469630
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: n1(c(CN2C(c3sc(C(=O)NC4CC4)cc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cccn1c1ccccn1)NC1CC1
• InChI: InChI=1S/C22H24N4OS/c27-22(24-16-8-9-16)20-11-10-19(28-20)18-6-4-13-25(18)15-17-5-3-14-26(17)21-7-1-2-12-23-21/h1-3,5,7,10-12,14,16,18H,4,6,8-9,13,15H2,(H,24,27)
• InChIKey: SLPXIADBTDGYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-cyclopropyl-5-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7421038
• LogD (pH = 7.4): 3.4566855
• Log P: 3.9481869
• Molar Refractivity: 122.0713 cm^3
• Polarizability: 42.630745 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6