N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 742562
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(nc(cc(n1)C)NCCc1ncc[nH]1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCc2ncc[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C14H20N6O/c1-11-10-13(15-3-2-12-16-4-5-17-12)19-14(18-11)20-6-8-21-9-7-20/h4-5,10H,2-3,6-9H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: BLIMLSLRYFBXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: N-[2-(1H-imidazol-2-yl)ethyl]-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0210633
• LogD (pH = 7.4): 0.05187077
• Log P: 0.732853
• Molar Refractivity: 82.864 cm^3
• Polarizability: 29.94775 Å^3
• Polar Surface Area: 78.96 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: 1.25
• LOG S: -2.38
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 5