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

• ChemBase ID: 834340
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: N(c1nccs1)C(=O)C(NCCNC(=O)c1cnccc1)C
• Canonical SMILES: CC(C(=O)Nc1nccs1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H17N5O2S/c1-10(12(20)19-14-18-7-8-22-14)16-5-6-17-13(21)11-3-2-4-15-9-11/h2-4,7-10,16H,5-6H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: VPOSHTCIQFSHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.1381 cm^3
• Polarizability: 31.643671 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.585393
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.860919
• LogD (pH = 7.4): -0.17283873
• Log P: 0.28957856

供应商提供(Chembridge)

• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.02