5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 769230
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H20N4O2/c1-14-7-5-6-10-18(14)27-16-12-25(13-16)20(26)17-11-23-21(22)24-19(17)15-8-3-2-4-9-15/h2-11,16H,12-13H2,1H3,(H2,22,23,24)
• InChIKey: AWNKGOGUKXFJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-4-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.802846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2751496
• LogD (pH = 7.4): 3.2763612
• Log P: 3.2763767
• Molar Refractivity: 104.2993 cm^3
• Polarizability: 40.303825 Å^3
• Polar Surface Area: 81.34 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: 1.89
• LOG S: -3.44
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4