N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 662823
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5OS/c24-18(20-8-6-16-23-14-4-1-5-15(14)25-16)13-10-21-17(22-11-13)12-3-2-7-19-9-12/h2-3,7,9-11H,1,4-6,8H2,(H,20,24)
• InChIKey: FYYNBCKXDMSIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8882803
• LogD (pH = 7.4): 1.8972876
• Log P: 1.8974044
• Molar Refractivity: 106.1945 cm^3
• Polarizability: 36.455223 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.03
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5