1-{3-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]phenyl}ethan-1-one

• ChemBase ID: 766835
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1c(nc(cc1OC(C)C)c1cc(C(=O)C)ccc1)N
• Canonical SMILES: CC(Oc1nc(N)nc(c1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C15H17N3O2/c1-9(2)20-14-8-13(17-15(16)18-14)12-6-4-5-11(7-12)10(3)19/h4-9H,1-3H3,(H2,16,17,18)
• InChIKey: FTBUHLSSDVPDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[3-(2-amino-6-isopropoxypyrimidin-4-yl)phenyl]ethanone
• Synonyms: 1-[3-(2-amino-6-isopropoxypyrimidin-4-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.717918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6613154
• LogD (pH = 7.4): 2.6999717
• Log P: 2.700488
• Molar Refractivity: 78.4798 cm^3
• Polarizability: 30.56841 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.48
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4