2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 469734
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12n(c(c(n1)C)CN1CCC(c3nc(nc(c3)O)C)CC1)ccs2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H21N5OS/c1-11-15(22-7-8-24-17(22)18-11)10-21-5-3-13(4-6-21)14-9-16(23)20-12(2)19-14/h7-9,13H,3-6,10H2,1-2H3,(H,19,20,23)
• InChIKey: AXYGWYSJWTXIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.028059773
• LogD (pH = 7.4): 1.7468169
• Log P: 2.2360477
• Molar Refractivity: 106.4949 cm^3
• Polarizability: 35.699837 Å^3
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.81
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 3