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

• ChemBase ID: 666781
• Molecular Formular: C20H25FN6
• Molecular Mass: 368.4511032
• Monoisotopic Mass: 368.21247305
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cnc(nc2)NCCC)CCCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H25FN6/c1-2-8-22-20-23-11-14(12-24-20)13-27-9-4-3-5-18(27)19-25-16-7-6-15(21)10-17(16)26-19/h6-7,10-12,18H,2-5,8-9,13H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: YEXQSWITKMZEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.477264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4364622
• LogD (pH = 7.4): 3.2764845
• Log P: 3.3109488
• Molar Refractivity: 105.6312 cm^3
• Polarizability: 40.60276 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -3.42