1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 387025
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(ncc(CN2CC(O)(CO)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-14-18(24)7-4-8-22(13-18)12-16-10-20-17(21-11-16)19-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,23-24H,4,7-9,12-14H2,(H,19,20,21)
• InChIKey: KPRZJPQLWQDEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538034
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.159438
• LogD (pH = 7.4): 0.49586862
• Log P: 0.8762987
• Molar Refractivity: 95.7028 cm^3
• Polarizability: 36.035522 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.49
• LOG S: -1.0
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6