N-{2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 719511
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C15H18N4O2S/c1-3-12-13(22-10(2)19-12)15(21)18-8-7-17-14(20)11-5-4-6-16-9-11/h4-6,9H,3,7-8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: VTNXVGNPNRTCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.551552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4469478
• LogD (pH = 7.4): 0.45206395
• Log P: 0.45212993
• Molar Refractivity: 84.5919 cm^3
• Polarizability: 31.596231 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.23
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6