(3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

• ChemBase ID: 855368
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C14H24N4O2/c1-3-11-9-18(6-4-14(11,2)20)13-8-12(15-5-7-19)16-10-17-13/h8,10-11,19-20H,3-7,9H2,1-2H3,(H,15,16,17)/t11-,14+/m0/s1
• InChIKey: RAPLFCFARRTCTI-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654164
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.76602775
• LogD (pH = 7.4): 0.49685082
• Log P: 0.651899
• Molar Refractivity: 81.6439 cm^3
• Polarizability: 29.755548 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -2.93
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5