2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase ID: 496653
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(nc(nc(c1)CCN)C)N1CC(CC1)CC(C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(C1)CC(C)C
• InChI: InChI=1S/C15H26N4/c1-11(2)8-13-5-7-19(10-13)15-9-14(4-6-16)17-12(3)18-15/h9,11,13H,4-8,10,16H2,1-3H3
• InChIKey: KSPKPAIOFYROOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethanamine
• Synonyms: 2-[6-(3-isobutylpyrrolidin-1-yl)-2-methylpyrimidin-4-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5806105
• LogD (pH = 7.4): 0.63016886
• Log P: 2.7699003
• Molar Refractivity: 80.5026 cm^3
• Polarizability: 30.576948 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -1.89
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5