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

• ChemBase ID: 691974
• Molecular Formular: C17H18FN5OS
• Molecular Mass: 359.4211232
• Monoisotopic Mass: 359.12160944
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H18FN5OS/c1-9-14(25-17(19-2)20-9)16(24)23-7-3-4-13(23)15-21-11-6-5-10(18)8-12(11)22-15/h5-6,8,13H,3-4,7H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: HMCRPGNZTDMHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0858727
• LogD (pH = 7.4): 2.1936104
• Log P: 2.1952221
• Molar Refractivity: 94.5337 cm^3
• Polarizability: 35.9336 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: 0.76
• LOG S: -2.47
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3