2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 610238
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(nc(cs1)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C14H18N4OS/c1-9-8-20-14(15-9)18-5-3-4-11(7-18)12-6-13(19)17-10(2)16-12/h6,8,11H,3-5,7H2,1-2H3,(H,16,17,19)
• InChIKey: BQQUQTLXGYCHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.140028
• LogD (pH = 7.4): 3.1414654
• Log P: 3.141486
• Molar Refractivity: 79.5766 cm^3
• Polarizability: 29.604855 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -4.93
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2