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

• ChemBase ID: 778523
• Molecular Formular: C22H19FN6O
• Molecular Mass: 402.4242632
• Monoisotopic Mass: 402.16043748
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cnc(nc2)Nc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H19FN6O/c23-15-8-9-17-18(11-15)28-20(27-17)19-7-4-10-29(19)21(30)14-12-24-22(25-13-14)26-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-13,19H,4,7,10H2,(H,27,28)(H,24,25,26)
• InChIKey: CSCYSOWWEJMKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.201622
• LogD (pH = 7.4): 3.309182
• Log P: 3.3107932
• Molar Refractivity: 110.3791 cm^3
• Polarizability: 42.30621 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.53
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4