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

• ChemBase ID: 645285
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H16FN5OS/c1-18-16-21-12(8-24-16)15(23)22-6-2-3-13(22)14-19-10-5-4-9(17)7-11(10)20-14/h4-5,7-8,13H,2-3,6H2,1H3,(H,18,21)(H,19,20)
• InChIKey: QRSUTOQTVTXERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2080934
• LogD (pH = 7.4): 2.3156536
• Log P: 2.317263
• Molar Refractivity: 89.7861 cm^3
• Polarizability: 34.178368 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.3
• LOG S: -3.29
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3