4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 497604
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H23N7O/c17-16-20-13(22-6-8-24-9-7-22)10-14(21-16)23-5-1-2-12(11-23)15-18-3-4-19-15/h3-4,10,12H,1-2,5-9,11H2,(H,18,19)(H2,17,20,21)
• InChIKey: YIXXHVIVOIYRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-(4-morpholinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.472154
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7054764
• LogD (pH = 7.4): 1.262108
• Log P: 1.5163022
• Molar Refractivity: 94.9651 cm^3
• Polarizability: 34.122513 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.0