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

• ChemBase ID: 441242
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(cc(ncn1)c1ccc(cc1)CCC(=O)O)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)c1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C16H19N3O2/c1-11(2)19-15-9-14(17-10-18-15)13-6-3-12(4-7-13)5-8-16(20)21/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: OLOSNCZSVFZKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.972047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4959888
• LogD (pH = 7.4): -0.09525866
• Log P: 1.8659564
• Molar Refractivity: 83.0698 cm^3
• Polarizability: 32.18104 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.41
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6