(2S)-3-(4-hydroxyphenyl)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}propanamide

• ChemBase ID: 834728
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(ncnc(c1)COC)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: COCc1ncnc(c1)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H18N4O3/c1-22-8-11-7-14(18-9-17-11)19-13(15(16)21)6-10-2-4-12(20)5-3-10/h2-5,7,9,13,20H,6,8H2,1H3,(H2,16,21)(H,17,18,19)/t13-/m0/s1
• InChIKey: MVWOPROATLTHBD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}propanamide
• Synonyms: N-[6-(methoxymethyl)pyrimidin-4-yl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.653728
• LogD (pH = 7.4): 0.6632341
• Log P: 0.6667857
• Molar Refractivity: 83.2751 cm^3
• Polarizability: 31.006584 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -1.62
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 7