4-cyano-1-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 655042
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(=O)N1CCNCC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C13H17N5O2/c1-17-9-10(7-14)6-11(17)13(20)16-8-12(19)18-4-2-15-3-5-18/h6,9,15H,2-5,8H2,1H3,(H,16,20)
• InChIKey: VKOSYDSJDIYAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-1-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrole-2-carboxamide
• Synonyms: 4-cyano-1-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.56515
• LogD (pH = 7.4): -1.8511076
• Log P: -1.2903159
• Molar Refractivity: 73.7433 cm^3
• Polarizability: 27.57935 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.25
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 3