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

• ChemBase ID: 391463
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C14H16N4O2S/c1-8-16-7-9(14(20)17-8)13(19)15-6-5-12-18-10-3-2-4-11(10)21-12/h7H,2-6H2,1H3,(H,15,19)(H,16,17,20)
• InChIKey: SFAFYDNOHUVRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.947708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.283948
• LogD (pH = 7.4): 2.2846267
• Log P: 2.2847564
• Molar Refractivity: 79.8591 cm^3
• Polarizability: 29.528677 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.9
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4