1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol

• ChemBase ID: 643061
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC(CC1)(O)c1ccccc1)N
• InChI: InChI=1S/C19H24N4O/c1-3-7-16-14(2)21-18(20)22-17(16)23-12-10-19(24,11-13-23)15-8-5-4-6-9-15/h3-6,8-9,24H,1,7,10-13H2,2H3,(H2,20,21,22)
• InChIKey: JHAUIHKSOWMURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-4-phenylpiperidin-4-ol
• Synonyms: 1-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-4-phenylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9994873
• LogD (pH = 7.4): 2.228409
• Log P: 2.7983391
• Molar Refractivity: 99.2161 cm^3
• Polarizability: 36.546867 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: 3.01
• LOG S: -4.55
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4