1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 645621
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c1(nc(cs1)CNC(=O)C1CN(CC(=O)N)CCC1)c1nccnc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H20N6O2S/c17-14(23)9-22-5-1-2-11(8-22)15(24)20-6-12-10-25-16(21-12)13-7-18-3-4-19-13/h3-4,7,10-11H,1-2,5-6,8-9H2,(H2,17,23)(H,20,24)
• InChIKey: SACDRKKUTGLZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.666701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.068216
• LogD (pH = 7.4): -1.4210771
• Log P: -1.0530248
• Molar Refractivity: 102.5563 cm^3
• Polarizability: 36.44605 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -2.55
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6