1-(4-chlorophenyl)-2-[(5,6-dimethylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 476897
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c1(c(ncnc1C)NCC(c1ccc(cc1)Cl)O)C
• Canonical SMILES: Clc1ccc(cc1)C(CNc1ncnc(c1C)C)O
• InChI: InChI=1S/C14H16ClN3O/c1-9-10(2)17-8-18-14(9)16-7-13(19)11-3-5-12(15)6-4-11/h3-6,8,13,19H,7H2,1-2H3,(H,16,17,18)
• InChIKey: DRXSVOPSIZMLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-[(5,6-dimethylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-[(5,6-dimethylpyrimidin-4-yl)amino]ethanol
• Synonyms: 1-(4-chlorophenyl)-2-[(5,6-dimethylpyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9258124
• LogD (pH = 7.4): 2.4465442
• Log P: 2.4599454
• Molar Refractivity: 78.2422 cm^3
• Polarizability: 28.96585 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: 3.02
• LOG S: -2.91
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4