2-(2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 568365
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1(c(CN2CCN(C(=O)c3sccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H19N5OS/c24-17(16-5-2-13-25-16)22-11-9-21(10-12-22)14-15-4-1-8-23(15)18-19-6-3-7-20-18/h1-8,13H,9-12,14H2
• InChIKey: VUUUFEUACZFIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 2-(2-{[4-(2-thienylcarbonyl)-1-piperazinyl]methyl}-1H-pyrrol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8642187
• LogD (pH = 7.4): 2.379703
• Log P: 2.3925078
• Molar Refractivity: 108.7226 cm^3
• Polarizability: 36.966118 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -2.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4