N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 585278
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cnc3n(c2=O)ccs3)cc(n1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-4-5-14-22-12(2)10-15(23-14)19-6-7-20-16(25)13-11-21-18-24(17(13)26)8-9-27-18/h8-11H,3-7H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: NAEJFWHBVMRPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613828
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2745597
• LogD (pH = 7.4): 2.5649345
• Log P: 2.685747
• Molar Refractivity: 106.9139 cm^3
• Polarizability: 39.63513 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -3.55
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 8