4-hydroxy-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 476306
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N[C@H]2[C@@H](COC)CCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-25-11-13-6-5-9-16(13)21-18(23)15-10-20-17(22-19(15)24)12-26-14-7-3-2-4-8-14/h2-4,7-8,10,13,16H,5-6,9,11-12H2,1H3,(H,21,23)(H,20,22,24)/t13-,16-/m1/s1
• InChIKey: GATLOVKIHYRLRO-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.921824
• LogD (pH = 7.4): 2.9215448
• Log P: 2.9218278
• Molar Refractivity: 97.0442 cm^3
• Polarizability: 36.980717 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.47
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7