(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 559074
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: n1c(N2C[C@H]([C@H](N3CCOCC3)CC2)O)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C16H27N5O3/c1-11(2)24-15-9-14(18-16(17)19-15)21-4-3-12(13(22)10-21)20-5-7-23-8-6-20/h9,11-13,22H,3-8,10H2,1-2H3,(H2,17,18,19)/t12-,13-/m1/s1
• InChIKey: FTXQMNBRTWJLEG-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-6-isopropoxy-4-pyrimidinyl)-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203915
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7057949
• LogD (pH = 7.4): 0.69081455
• Log P: 0.93027717
• Molar Refractivity: 93.6776 cm^3
• Polarizability: 35.01741 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -1.17
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4