1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 736392
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H24N6O/c1-3-13-12(2)14(20-15(17)19-13)22-7-4-16(23,5-8-22)10-21-9-6-18-11-21/h6,9,11,23H,3-5,7-8,10H2,1-2H3,(H2,17,19,20)
• InChIKey: YUKAXWZEMVMULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1565125
• LogD (pH = 7.4): 0.61329794
• Log P: 1.0961795
• Molar Refractivity: 91.9248 cm^3
• Polarizability: 33.469902 Å^3
• Polar Surface Area: 93.09 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: 1.0
• LOG S: -2.95
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4