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

• ChemBase ID: 326995
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c12n(cc(n1)CCNc1nc(c3cnccc3)ccn1)ccs2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N6S/c1-2-12(10-17-5-1)14-4-7-19-15(21-14)18-6-3-13-11-22-8-9-23-16(22)20-13/h1-2,4-5,7-11H,3,6H2,(H,18,19,21)
• InChIKey: CUSMXRULWULZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8252313
• LogD (pH = 7.4): 1.8789594
• Log P: 1.8796655
• Molar Refractivity: 101.7136 cm^3
• Polarizability: 34.571243 Å^3
• Polar Surface Area: 68.0 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: 2.94
• LOG S: -3.93
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 5