N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase ID: 572758
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: n1c(N2C[C@@H]([C@H](C2)CCC)NC(=O)COC)cc(nc1N)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C15H25N5O3/c1-4-5-10-7-20(8-11(10)17-13(21)9-22-2)12-6-14(23-3)19-15(16)18-12/h6,10-11H,4-5,7-9H2,1-3H3,(H,17,21)(H2,16,18,19)/t10-,11-/m0/s1
• InChIKey: KBMRBXOVUOYPII-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760087
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.10819593
• LogD (pH = 7.4): 1.08651
• Log P: 1.2032871
• Molar Refractivity: 88.9195 cm^3
• Polarizability: 32.984623 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.26
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 7