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

• ChemBase ID: 522575
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c1(nc(cs1)CNC(=O)C1OCCNC1)c1nccnc1
• Canonical SMILES: C(c1csc(n1)c1cnccn1)NC(=O)C1CNCCO1
• InChI: InChI=1S/C13H15N5O2S/c19-12(11-7-15-3-4-20-11)17-5-9-8-21-13(18-9)10-6-14-1-2-16-10/h1-2,6,8,11,15H,3-5,7H2,(H,17,19)
• InChIKey: RGKAQKAJCIPXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.522527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0583518
• LogD (pH = 7.4): -1.361883
• Log P: -0.8646924
• Molar Refractivity: 86.0313 cm^3
• Polarizability: 30.407581 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.94
• LOG S: -1.93
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 4