(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 322652
• Molecular Formular: C16H25FN4O2
• Molecular Mass: 324.3937032
• Monoisotopic Mass: 324.19615428
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25FN4O2/c1-11-10-21(15-19-9-13(17)14(18-2)20-15)6-5-16(11,22)12-3-7-23-8-4-12/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,16+/m1/s1
• InChIKey: HSJMWFAERUERNX-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271214
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0293747
• LogD (pH = 7.4): 1.186974
• Log P: 1.1894417
• Molar Refractivity: 89.1444 cm^3
• Polarizability: 32.505978 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -3.98
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3