N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine

• ChemBase ID: 445260
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: n1c(nc(c(c1)C)CC)NCCCCCN
• Canonical SMILES: NCCCCCNc1ncc(c(n1)CC)C
• InChI: InChI=1S/C12H22N4/c1-3-11-10(2)9-15-12(16-11)14-8-6-4-5-7-13/h9H,3-8,13H2,1-2H3,(H,14,15,16)
• InChIKey: OSYVEOUJSNOMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine
• IUPAC Traditional name: N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine
• Synonyms: (5-aminopentyl)(4-ethyl-5-methylpyrimidin-2-yl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.773647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2660974
• LogD (pH = 7.4): -0.8328372
• Log P: 1.7715343
• Molar Refractivity: 69.1825 cm^3
• Polarizability: 25.783018 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -1.96
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 7