4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 706516
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(ncc2)N)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H16FN5O/c18-11-3-4-12-13(9-11)22-16(21-12)14-2-1-7-23(14)17(24)10-5-6-20-15(19)8-10/h3-6,8-9,14H,1-2,7H2,(H2,19,20)(H,21,22)
• InChIKey: GUZCQFQDSSIASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4381863
• LogD (pH = 7.4): 1.6601448
• Log P: 1.6634508
• Molar Refractivity: 88.1396 cm^3
• Polarizability: 33.612694 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.32
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2