N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 323407
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(ncnc(c1)COC)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: COCc1ncnc(c1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-22-12-15-10-18(20-13-19-15)21-16-8-5-9-17(16)23-11-14-6-3-2-4-7-14/h2-4,6-7,10,13,16-17H,5,8-9,11-12H2,1H3,(H,19,20,21)/t16-,17-/m1/s1
• InChIKey: SZOUWHWNNWWWOX-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.720781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7068517
• LogD (pH = 7.4): 2.7214284
• Log P: 2.7216177
• Molar Refractivity: 91.413 cm^3
• Polarizability: 34.646255 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.19