(2R)-4-[(4-cyclopentylpyrimidin-2-yl)amino]-2-methylbutan-1-ol

• ChemBase ID: 493688
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: n1c(nccc1C1CCCC1)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C14H23N3O/c1-11(10-18)6-8-15-14-16-9-7-13(17-14)12-4-2-3-5-12/h7,9,11-12,18H,2-6,8,10H2,1H3,(H,15,16,17)/t11-/m1/s1
• InChIKey: ITKPVYCCURXZSF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.239494
• LogD (pH = 7.4): 2.2536132
• Log P: 2.2537966
• Molar Refractivity: 74.3287 cm^3
• Polarizability: 27.904001 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.08
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6