6-ethyl-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 733675
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12nc(cn1ccs2)C(Nc1nc(nc(c1)CC)N1CCOCC1)C
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H22N6OS/c1-3-13-10-15(21-16(19-13)22-4-7-24-8-5-22)18-12(2)14-11-23-6-9-25-17(23)20-14/h6,9-12H,3-5,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: VAAUMGXNSYACNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 6-ethyl-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.534597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0439016
• LogD (pH = 7.4): 2.3773756
• Log P: 2.7119207
• Molar Refractivity: 111.9358 cm^3
• Polarizability: 36.704433 Å^3
• Polar Surface Area: 67.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.09
• Polar Surface Area: 67.58 Å^2
• Rotatable Bonds: 5