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

• ChemBase ID: 692721
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c(N2CC([C@](C2)(O)C)(C)C)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H20N4O2/c1-11(2)6-16(7-12(11,3)17)8-5-9(18-4)15-10(13)14-8/h5,17H,6-7H2,1-4H3,(H2,13,14,15)/t12-/m0/s1
• InChIKey: QRVMMUAYQSZGCW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(2-amino-6-methoxypyrimidin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-(2-amino-6-methoxy-4-pyrimidinyl)-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24914083
• LogD (pH = 7.4): 1.4359512
• Log P: 1.5492349
• Molar Refractivity: 71.1439 cm^3
• Polarizability: 26.148886 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.25
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2