6-ethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 385538
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: c1(n(ccn1)CCC)CNc1ncnc(c1)CC
• Canonical SMILES: CCCn1ccnc1CNc1ncnc(c1)CC
• InChI: InChI=1S/C13H19N5/c1-3-6-18-7-5-14-13(18)9-15-12-8-11(4-2)16-10-17-12/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,15,16,17)
• InChIKey: OVJLOAIGZYKNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[(1-propylimidazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.00167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71392244
• LogD (pH = 7.4): 1.7023687
• Log P: 1.7310531
• Molar Refractivity: 73.5117 cm^3
• Polarizability: 26.969547 Å^3
• Polar Surface Area: 55.63 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: 1.95
• LOG S: -2.65
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6