2-(2,5-dimethylphenoxy)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 462568
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCC(CC1)Nc1ncccn1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-6-15(2)18(13-14)26-16(3)19(25)24-11-7-17(8-12-24)23-20-21-9-4-10-22-20/h4-6,9-10,13,16-17H,7-8,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: DPTMHQMKILWICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
• Synonyms: N-{1-[2-(2,5-dimethylphenoxy)propanoyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5642676
• LogD (pH = 7.4): 2.5674696
• Log P: 2.5675106
• Molar Refractivity: 103.1228 cm^3
• Polarizability: 38.69249 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5