5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase ID: 596012
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-23-11-13-8-5-9-20(13)17(22)14-10-18-15(19-16(14)21)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,18,19,21)/t13-/m0/s1
• InChIKey: AXBJKFDNZMWJCF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• Synonyms: 5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.778516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9605477
• LogD (pH = 7.4): 2.9603746
• Log P: 2.9605513
• Molar Refractivity: 97.5543 cm^3
• Polarizability: 33.278286 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -1.97
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4