[1-(2-amino-6-methylpyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 473881
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: n1c(N2CC(CC=C)(CO)CCC2)cc(nc1N)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H22N4O/c1-3-5-14(10-19)6-4-7-18(9-14)12-8-11(2)16-13(15)17-12/h3,8,19H,1,4-7,9-10H2,2H3,(H2,15,16,17)
• InChIKey: GJEDDXKWRQTINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-amino-6-methylpyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-amino-6-methylpyrimidin-4-yl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [3-allyl-1-(2-amino-6-methyl-4-pyrimidinyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21037968
• LogD (pH = 7.4): 0.92725766
• Log P: 1.631185
• Molar Refractivity: 78.7348 cm^3
• Polarizability: 28.801254 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: 1.69
• LOG S: -2.56
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4