[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase ID: 472025
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H24N4OS/c1-3-13-11(2)16(20-17(18)19-13)21-8-6-12(7-9-21)15(22)14-5-4-10-23-14/h4-5,10,12,15,22H,3,6-9H2,1-2H3,(H2,18,19,20)
• InChIKey: OHWWLQSJKYYWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC Traditional name: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol
• Synonyms: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7000982
• LogD (pH = 7.4): 3.0050344
• Log P: 3.4232063
• Molar Refractivity: 96.0854 cm^3
• Polarizability: 35.377823 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.54
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4