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

• ChemBase ID: 372029
• Molecular Formular: C13H15ClN4O
• Molecular Mass: 278.7374
• Monoisotopic Mass: 278.0934388
• SMILES: n1c(nccc1NC)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CNc1ccnc(n1)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C13H15ClN4O/c1-15-12-6-7-16-13(18-12)17-8-11(19)9-4-2-3-5-10(9)14/h2-7,11,19H,8H2,1H3,(H2,15,16,17,18)
• InChIKey: AFPQTGPGZKAGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.83
• LOG S: -3.65
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.67508
• LogD (pH = 7.4): 1.7502722
• Log P: 1.9667181
• Molar Refractivity: 78.7493 cm^3
• Polarizability: 28.43807 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.819712
• H Acceptors: 5