2-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 461896
• Molecular Formular: C22H23FN6
• Molecular Mass: 390.4566232
• Monoisotopic Mass: 390.19682299
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C22H23FN6/c23-15-5-6-18-19(13-15)27-21(26-18)14-8-11-29(12-9-14)22-16-3-1-2-4-17(16)25-20(28-22)7-10-24/h1-6,13-14H,7-12,24H2,(H,26,27)
• InChIKey: DVRADTTZNGDTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinazolin-2-yl}ethanamine
• Synonyms: (2-{4-[4-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]quinazolin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21593887
• LogD (pH = 7.4): 1.9358249
• Log P: 3.9522758
• Molar Refractivity: 111.5899 cm^3
• Polarizability: 44.28756 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.95
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4