N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase ID: 655233
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-9-7-17(14-25)15-26-10-8-21-19(26)18-12-23-20(24-13-18)22-11-16-5-3-2-4-6-16/h2-6,8,10,12-13,17H,7,9,11,14-15H2,1H3,(H,22,23,24)
• InChIKey: JXDPSUYHKHVEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5806935
• LogD (pH = 7.4): -0.10330332
• Log P: 2.1401439
• Molar Refractivity: 115.9971 cm^3
• Polarizability: 39.97626 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -2.19
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6