2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 340262
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1c(nc(c(c1NCC(c1cnccc1)O)C)C)N(C)C
• Canonical SMILES: OC(c1cccnc1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H21N5O/c1-10-11(2)18-15(20(3)4)19-14(10)17-9-13(21)12-6-5-7-16-8-12/h5-8,13,21H,9H2,1-4H3,(H,17,18,19)
• InChIKey: XXJMDXUBZVKKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-1-(pyridin-3-yl)ethanol
• Synonyms: 2-{[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]amino}-1-(3-pyridinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33144102
• LogD (pH = 7.4): 1.0399071
• Log P: 1.4250582
• Molar Refractivity: 85.6551 cm^3
• Polarizability: 31.02064 Å^3
• Polar Surface Area: 74.17 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: 1.66
• LOG S: -1.42
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5