6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 670694
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H18FN5O3/c1-22-14(9-15(25)23(2)18(22)27)17(26)24-7-3-4-13(24)16-20-11-6-5-10(19)8-12(11)21-16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: XWIUACBEEQWXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5952872
• LogD (pH = 7.4): 0.7028412
• Log P: 0.7044506
• Molar Refractivity: 95.0364 cm^3
• Polarizability: 36.555435 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 2