4-[2-(4-chlorophenyl)morpholin-4-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 351677
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1c(N2CC(c3ccc(cc3)Cl)OCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11(2)24-16-9-15(20-17(19)21-16)22-7-8-23-14(10-22)12-3-5-13(18)6-4-12/h3-6,9,11,14H,7-8,10H2,1-2H3,(H2,19,20,21)
• InChIKey: MIDPCPPAIKHXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6-isopropoxypyrimidin-2-amine
• Synonyms: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6-isopropoxypyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.339422
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7421634
• LogD (pH = 7.4): 3.8854985
• Log P: 3.9820507
• Molar Refractivity: 96.217 cm^3
• Polarizability: 35.827827 Å^3
• Polar Surface Area: 73.5 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: 3.99
• LOG S: -5.15
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 4