2-{[6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 711304
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: c1(c2cc(ncn2)NCCO)c(c(Cl)ccc1)Cl
• Canonical SMILES: OCCNc1ncnc(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H11Cl2N3O/c13-9-3-1-2-8(12(9)14)10-6-11(15-4-5-18)17-7-16-10/h1-3,6-7,18H,4-5H2,(H,15,16,17)
• InChIKey: FVIFHSUVRNCVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5855255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6483655
• LogD (pH = 7.4): 2.6677809
• Log P: 2.668034
• Molar Refractivity: 73.8957 cm^3
• Polarizability: 28.713446 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.48
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4