2-(4-chlorophenyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]morpholine

• ChemBase ID: 697553
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)16-10-18(21-13(3)20-16)22-8-9-23-17(11-22)14-4-6-15(19)7-5-14/h4-7,10,12,17H,8-9,11H2,1-3H3
• InChIKey: PUNQZVWYRDDFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)morpholine
• Synonyms: 2-(4-chlorophenyl)-4-(6-isopropyl-2-methylpyrimidin-4-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.690117
• LogD (pH = 7.4): 4.7598634
• Log P: 4.828009
• Molar Refractivity: 94.0438 cm^3
• Polarizability: 35.6658 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.81
• LOG S: -4.87
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3