1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase ID: 463956
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(ncc(cn1)CN(CCC1(O)CCCC1)C)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C15H26N4O/c1-3-16-14-17-10-13(11-18-14)12-19(2)9-8-15(20)6-4-5-7-15/h10-11,20H,3-9,12H2,1-2H3,(H,16,17,18)
• InChIKey: SICHNDNREVGVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC Traditional name: 1-[2-({[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• Synonyms: 1-{2-[{[2-(ethylamino)pyrimidin-5-yl]methyl}(methyl)amino]ethyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.407301
• LogD (pH = 7.4): 0.3644621
• Log P: 1.1478326
• Molar Refractivity: 83.6139 cm^3
• Polarizability: 31.347649 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -1.39
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7