3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide

• ChemBase ID: 386834
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: n1c(scc1CCC(=O)NCCNC(=O)c1cnccc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H17N5O2S/c15-14-19-11(9-22-14)3-4-12(20)17-6-7-18-13(21)10-2-1-5-16-8-10/h1-2,5,8-9H,3-4,6-7H2,(H2,15,19)(H,17,20)(H,18,21)
• InChIKey: BTTLZBRZFYGSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• Synonyms: N-(2-{[3-(2-amino-1,3-thiazol-4-yl)propanoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.54752725
• LogD (pH = 7.4): -0.48220015
• Log P: -0.48130617
• Molar Refractivity: 83.551 cm^3
• Polarizability: 31.266315 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.67
• LOG S: -2.27
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7