5-[1-(3-methylbutyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 641398
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n(ccn1)CCC(C)C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: CC(CCn1ccnc1c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C16H23N5/c1-13(2)5-9-20-10-6-17-15(20)14-11-18-16(19-12-14)21-7-3-4-8-21/h6,10-13H,3-5,7-9H2,1-2H3
• InChIKey: BCXRDWDETCKTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methylbutyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-[1-(3-methylbutyl)imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-[1-(3-methylbutyl)-1H-imidazol-2-yl]-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5569508
• LogD (pH = 7.4): 2.9726355
• Log P: 2.9832573
• Molar Refractivity: 96.0132 cm^3
• Polarizability: 32.528507 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.07
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5