(2S)-2-cyclohexyl-2-[(6-cyclopropylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 778286
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(cc(C2CC2)ncn1)N[C@@H](C1CCCCC1)CO
• Canonical SMILES: OC[C@H](C1CCCCC1)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H23N3O/c19-9-14(11-4-2-1-3-5-11)18-15-8-13(12-6-7-12)16-10-17-15/h8,10-12,14,19H,1-7,9H2,(H,16,17,18)/t14-/m1/s1
• InChIKey: FNFOKCRCANLKHY-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-[(6-cyclopropylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: (2S)-2-cyclohexyl-2-[(6-cyclopropylpyrimidin-4-yl)amino]ethanol
• Synonyms: (2S)-2-cyclohexyl-2-[(6-cyclopropylpyrimidin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1564078
• LogD (pH = 7.4): 2.5051072
• Log P: 2.512086
• Molar Refractivity: 76.9278 cm^3
• Polarizability: 29.013193 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -3.35
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5