[1-(2-amino-6-methoxypyrimidin-4-yl)-3-ethylpiperidin-3-yl]methanol

• ChemBase ID: 833622
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1c(N2CC(CO)(CCC2)CC)cc(nc1N)OC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C13H22N4O2/c1-3-13(9-18)5-4-6-17(8-13)10-7-11(19-2)16-12(14)15-10/h7,18H,3-6,8-9H2,1-2H3,(H2,14,15,16)
• InChIKey: JUBHPVZSGCIYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-amino-6-methoxypyrimidin-4-yl)-3-ethylpiperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-amino-6-methoxypyrimidin-4-yl)-3-ethylpiperidin-3-yl]methanol
• Synonyms: [1-(2-amino-6-methoxy-4-pyrimidinyl)-3-ethyl-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4755634
• LogD (pH = 7.4): 1.6764103
• Log P: 1.7960205
• Molar Refractivity: 76.2749 cm^3
• Polarizability: 27.982655 Å^3
• Polar Surface Area: 84.5 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: 1.9
• LOG S: -2.77
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4