(3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 360957
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c(N2C[C@@H]([C@H](C2)O)OC(C)C)cc(nc1N)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C12H20N4O2/c1-7(2)18-10-6-16(5-9(10)17)11-4-8(3)14-12(13)15-11/h4,7,9-10,17H,5-6H2,1-3H3,(H2,13,14,15)/t9-,10-/m0/s1
• InChIKey: VLALZVUEOOMUIS-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1148962
• LogD (pH = 7.4): 0.04636746
• Log P: 0.7177817
• Molar Refractivity: 70.5769 cm^3
• Polarizability: 26.086628 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: -0.14
• LOG S: -1.05
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3