3-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide

• ChemBase ID: 824904
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: n1c(nccc1C1CCCC1)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C12H18N4O/c13-11(17)6-8-15-12-14-7-5-10(16-12)9-3-1-2-4-9/h5,7,9H,1-4,6,8H2,(H2,13,17)(H,14,15,16)
• InChIKey: AQPPHQICIUDIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide
• IUPAC Traditional name: 3-[(4-cyclopentylpyrimidin-2-yl)amino]propanamide
• Synonyms: N~3~-(4-cyclopentylpyrimidin-2-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89550763
• LogD (pH = 7.4): 0.90947556
• Log P: 0.90965676
• Molar Refractivity: 66.661 cm^3
• Polarizability: 24.824137 Å^3
• Polar Surface Area: 80.9 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: 1.03
• LOG S: -1.79
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5