2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 747810
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(C(NCC(=O)Nc2nccnc2)C2CCCCC2)sccc1
• Canonical SMILES: O=C(Nc1cnccn1)CNC(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C17H22N4OS/c22-16(21-15-11-18-8-9-19-15)12-20-17(14-7-4-10-23-14)13-5-2-1-3-6-13/h4,7-11,13,17,20H,1-3,5-6,12H2,(H,19,21,22)
• InChIKey: OTULKGWDCCYRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[cyclohexyl(thiophen-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[cyclohexyl(2-thienyl)methyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09220502
• LogD (pH = 7.4): 1.8202516
• Log P: 2.6899242
• Molar Refractivity: 91.9727 cm^3
• Polarizability: 35.357227 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.35
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6