4-(2-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 531749
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-13-19(24-21(22)23-18)20(27)25-12-4-3-5-16(25)9-6-15-7-10-17(26)11-8-15/h7-8,10-11,13-14,16,26H,3-6,9,12H2,1-2H3,(H2,22,23,24)
• InChIKey: CNRNGRMOOAXLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-{2-[1-(2-amino-6-isopropylpyrimidine-4-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0221024
• LogD (pH = 7.4): 4.019223
• Log P: 4.0226016
• Molar Refractivity: 107.4231 cm^3
• Polarizability: 40.325302 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -3.84
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5