(3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 591774
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(c2nc(nc(c2)OC)N)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1cc(nc(n1)N)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H20N4O2/c1-8-6-17(7-13(8,18)9-3-4-9)10-5-11(19-2)16-12(14)15-10/h5,8-9,18H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t8-,13+/m1/s1
• InChIKey: HZXQCICVJGAQJS-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17873512
• LogD (pH = 7.4): 1.3668171
• Log P: 1.4806526
• Molar Refractivity: 73.9944 cm^3
• Polarizability: 27.264887 Å^3
• Polar Surface Area: 84.5 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: 1.24
• LOG S: -2.19
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3