5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 521262
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6/c1-25(2)20-21-11-16(12-22-20)14-26-9-5-6-15(13-26)10-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,11-12,15H,5-6,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: JABIUGXKNYYPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61809164
• LogD (pH = 7.4): 1.6022774
• Log P: 2.7235425
• Molar Refractivity: 105.2851 cm^3
• Polarizability: 40.901043 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.02
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5