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

• ChemBase ID: 392443
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(cs1)CCNC(C(=O)NC1CCCC1)C)c1cnccc1
• Canonical SMILES: O=C(C(NCCc1csc(n1)c1cccnc1)C)NC1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-13(17(23)21-15-6-2-3-7-15)20-10-8-16-12-24-18(22-16)14-5-4-9-19-11-14/h4-5,9,11-13,15,20H,2-3,6-8,10H2,1H3,(H,21,23)
• InChIKey: GGEJINLYNMFLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5372427
• LogD (pH = 7.4): 1.1929727
• Log P: 2.1341527
• Molar Refractivity: 105.3469 cm^3
• Polarizability: 37.82174 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.12
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7