N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 778257
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H24N6OS/c25-16(19-8-5-17-22-14-3-1-4-15(14)26-17)13-23-9-11-24(12-10-23)18-20-6-2-7-21-18/h2,6-7H,1,3-5,8-13H2,(H,19,25)
• InChIKey: USBVFXOYAYUIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905503
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8179188
• LogD (pH = 7.4): 1.2754331
• Log P: 1.2858877
• Molar Refractivity: 102.1934 cm^3
• Polarizability: 38.453793 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.48
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6