1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 828320
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCC1CCOCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCC1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c20-13-2-1-7-19(11-13)14-3-6-16-15(18-14)17-10-12-4-8-21-9-5-12/h3,6,12-13,20H,1-2,4-5,7-11H2,(H,16,17,18)
• InChIKey: LWAHWRVCACSRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[(oxan-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1385653
• LogD (pH = 7.4): 0.93351144
• Log P: 1.1010504
• Molar Refractivity: 84.4012 cm^3
• Polarizability: 30.94596 Å^3
• Polar Surface Area: 70.51 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: 1.4
• LOG S: -2.53
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4