4-cyclopentyl-N-[3-(dimethylamino)propyl]pyrimidin-2-amine

• ChemBase ID: 629674
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: n1c(nccc1C1CCCC1)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C14H24N4/c1-18(2)11-5-9-15-14-16-10-8-13(17-14)12-6-3-4-7-12/h8,10,12H,3-7,9,11H2,1-2H3,(H,15,16,17)
• InChIKey: PGGJPAPFFZTEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[3-(dimethylamino)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[3-(dimethylamino)propyl]pyrimidin-2-amine
• Synonyms: N'-(4-cyclopentylpyrimidin-2-yl)-N,N-dimethylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9603405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2889832
• LogD (pH = 7.4): 0.09121958
• Log P: 2.0802076
• Molar Refractivity: 76.9393 cm^3
• Polarizability: 28.815441 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -2.17
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6