N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 670682
• Molecular Formular: C19H17FN6
• Molecular Mass: 348.3768832
• Monoisotopic Mass: 348.14987279
• SMILES: n1c2c([nH]c1CCCNc1nc(c3ncccc3)ccn1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H17FN6/c20-13-6-7-15-17(12-13)25-18(24-15)5-3-10-22-19-23-11-8-16(26-19)14-4-1-2-9-21-14/h1-2,4,6-9,11-12H,3,5,10H2,(H,24,25)(H,22,23,26)
• InChIKey: HOSZKUSZUBYWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4599423
• LogD (pH = 7.4): 3.130264
• Log P: 3.1548269
• Molar Refractivity: 97.6183 cm^3
• Polarizability: 38.74763 Å^3
• Polar Surface Area: 79.38 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: 2.66
• LOG S: -4.42
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6