N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 327688
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H14N6O2S/c1-8-6-10(20)18-12(16-8)15-3-2-14-11(21)9-7-19-4-5-22-13(19)17-9/h4-7H,2-3H2,1H3,(H,14,21)(H2,15,16,18,20)
• InChIKey: ZSKPSTBBIOSUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2444528
• LogD (pH = 7.4): -0.2317497
• Log P: -0.22388823
• Molar Refractivity: 93.8887 cm^3
• Polarizability: 29.950243 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 5