5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase ID: 583418
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(ncc(c2ccc(C(N3CCOCC3)C)cc2)cn1)N
• Canonical SMILES: Nc1ncc(cn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C16H20N4O/c1-12(20-6-8-21-9-7-20)13-2-4-14(5-3-13)15-10-18-16(17)19-11-15/h2-5,10-12H,6-9H2,1H3,(H2,17,18,19)
• InChIKey: OXOLHSOFZWFUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• Synonyms: 5-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.795343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3261087
• LogD (pH = 7.4): 1.3208922
• Log P: 1.6862922
• Molar Refractivity: 84.5409 cm^3
• Polarizability: 33.180088 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.65
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 3