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

• ChemBase ID: 554851
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6/c1-2-9-21-20-22-11-15(12-23-20)13-26-10-5-6-16(14-26)19-24-17-7-3-4-8-18(17)25-19/h3-4,7-8,11-12,16H,2,5-6,9-10,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: DSAABTQGWHBVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.28181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08462822
• LogD (pH = 7.4): 1.8916279
• Log P: 2.8569593
• Molar Refractivity: 105.6708 cm^3
• Polarizability: 40.900917 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.05
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6