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

• ChemBase ID: 512848
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: n1c(N2C[C@@H]([C@H](CC2)CO)O)cc(nc1N)OC(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C13H22N4O3/c1-8(2)20-12-5-11(15-13(14)16-12)17-4-3-9(7-18)10(19)6-17/h5,8-10,18-19H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
• InChIKey: PGBBGPJREDLIMQ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431657
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.70150065
• LogD (pH = 7.4): 0.45599297
• Log P: 0.55757964
• Molar Refractivity: 77.8599 cm^3
• Polarizability: 28.638905 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.35
• LOG S: -1.56
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4