N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 642708
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(scc1CCCNC(=O)C(N1CCOCC1)c1cnccc1)N
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H23N5O2S/c18-17-21-14(12-25-17)4-2-6-20-16(23)15(13-3-1-5-19-11-13)22-7-9-24-10-8-22/h1,3,5,11-12,15H,2,4,6-10H2,(H2,18,21)(H,20,23)
• InChIKey: LEWCYBZGWLJBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24498628
• LogD (pH = 7.4): 0.42824516
• Log P: 0.43087852
• Molar Refractivity: 96.994 cm^3
• Polarizability: 37.23283 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -1.86
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 7