[(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 864929
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1c(N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)ccnc1N
• Canonical SMILES: OC[C@H]1C[C@@H](CN(C1)c1ccnc(n1)N)CN1CCOCC1
• InChI: InChI=1S/C15H25N5O2/c16-15-17-2-1-14(18-15)20-9-12(7-13(10-20)11-21)8-19-3-5-22-6-4-19/h1-2,12-13,21H,3-11H2,(H2,16,17,18)/t12-,13+/m1/s1
• InChIKey: FGSUCBYMYJAKRE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(2-aminopyrimidin-4-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-1-(2-amino-4-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413195
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1736913
• LogD (pH = 7.4): -0.6136738
• Log P: -0.117589
• Molar Refractivity: 87.6571 cm^3
• Polarizability: 32.475716 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: 0.34
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4