6-[(1E)-pent-1-en-1-yl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 396539
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: c1(nc(cc(n1)/C=C/CCC)N)N1CCCC1
• Canonical SMILES: CCC/C=C/c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C13H20N4/c1-2-3-4-7-11-10-12(14)16-13(15-11)17-8-5-6-9-17/h4,7,10H,2-3,5-6,8-9H2,1H3,(H2,14,15,16)/b7-4+
• InChIKey: GPTRPMUYKIIESE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-pent-1-en-1-yl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-[(1E)-pent-1-en-1-yl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-[(1E)-pent-1-en-1-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8483522
• LogD (pH = 7.4): 3.0993786
• Log P: 3.25403
• Molar Refractivity: 73.7665 cm^3
• Polarizability: 26.491697 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -3.91
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4