5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine

• ChemBase ID: 643108
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c12nc(cn1ccs2)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H15N5S/c1-3-10-6-14-9(2)16-12(10)15-7-11-8-18-4-5-19-13(18)17-11/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
• InChIKey: VKMFTMTZQTUJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine
• Synonyms: 5-ethyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.360302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7260035
• LogD (pH = 7.4): 2.42684
• Log P: 2.449999
• Molar Refractivity: 89.041 cm^3
• Polarizability: 28.139458 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.16
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4