2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 408858
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-13-3-1-12(2-4-13)14-10-21(6-8-23-14)16-9-15(18-5-7-22)19-11-20-16/h1-4,9,11,14,22H,5-8,10H2,(H,18,19,20)
• InChIKey: BOLGWBFNEYTMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9133962
• LogD (pH = 7.4): 2.1570644
• Log P: 2.299155
• Molar Refractivity: 92.4261 cm^3
• Polarizability: 33.932076 Å^3
• Polar Surface Area: 70.51 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: 2.9
• LOG S: -4.12
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5