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

• ChemBase ID: 692213
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(cc(c2cc(C(=O)C)ccc2)ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C15H17N3O/c1-10(2)18-15-8-14(16-9-17-15)13-6-4-5-12(7-13)11(3)19/h4-10H,1-3H3,(H,16,17,18)
• InChIKey: SPCLPRMYCDPURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4038994
• LogD (pH = 7.4): 2.480013
• Log P: 2.4810772
• Molar Refractivity: 77.564 cm^3
• Polarizability: 29.907034 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.59
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4