3-(4-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)propanoic acid

• ChemBase ID: 860525
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(nc(cc1NCCO)c1ccc(cc1)CCC(=O)O)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C15H18N4O3/c16-15-18-12(9-13(19-15)17-7-8-20)11-4-1-10(2-5-11)3-6-14(21)22/h1-2,4-5,9,20H,3,6-8H2,(H,21,22)(H3,16,17,18,19)
• InChIKey: FWZXYABYMSKXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)propanoic acid
• IUPAC Traditional name: 3-(4-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)propanoic acid
• Synonyms: 3-(4-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1141977
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7018947
• LogD (pH = 7.4): -1.2287023
• Log P: -0.7357876
• Molar Refractivity: 84.8411 cm^3
• Polarizability: 32.100586 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.41
• LOG S: -2.21
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 7