1-[2-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 788076
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12nc(cn1ccs2)CNc1nc(N2CC(O)CCC2)ccn1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N6OS/c22-12-2-1-5-20(10-12)13-3-4-16-14(19-13)17-8-11-9-21-6-7-23-15(21)18-11/h3-4,6-7,9,12,22H,1-2,5,8,10H2,(H,16,17,19)
• InChIKey: IEUHWEXLWWEUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-{2-[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.082799785
• LogD (pH = 7.4): 1.1561909
• Log P: 1.3052135
• Molar Refractivity: 102.6525 cm^3
• Polarizability: 33.045555 Å^3
• Polar Surface Area: 78.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.82
• Polar Surface Area: 78.58 Å^2
• Rotatable Bonds: 4