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

• ChemBase ID: 783355
• Molecular Formular: C19H23FN6
• Molecular Mass: 354.4245232
• Monoisotopic Mass: 354.19682299
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H23FN6/c1-2-7-21-19-22-10-13(11-23-19)12-26-8-3-4-17(26)18-24-15-6-5-14(20)9-16(15)25-18/h5-6,9-11,17H,2-4,7-8,12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: FBARKBMTDIYNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8879263
• LogD (pH = 7.4): 2.8216789
• Log P: 2.8663802
• Molar Refractivity: 101.0302 cm^3
• Polarizability: 38.761078 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: 2.4
• LOG S: -2.83
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6