3-[(4-cyclopentylpyrimidin-2-yl)amino]butan-1-ol

• ChemBase ID: 347899
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: c1(nc(C2CCCC2)ccn1)NC(CCO)C
• Canonical SMILES: OCCC(Nc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C13H21N3O/c1-10(7-9-17)15-13-14-8-6-12(16-13)11-4-2-3-5-11/h6,8,10-11,17H,2-5,7,9H2,1H3,(H,14,15,16)
• InChIKey: LHVVMUYSWBEAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentylpyrimidin-2-yl)amino]butan-1-ol
• IUPAC Traditional name: 3-[(4-cyclopentylpyrimidin-2-yl)amino]butan-1-ol
• Synonyms: 3-[(4-cyclopentylpyrimidin-2-yl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7747495
• LogD (pH = 7.4): 1.7878661
• Log P: 1.7880361
• Molar Refractivity: 69.6313 cm^3
• Polarizability: 26.063334 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: 2.11
• LOG S: -2.72
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5