2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 336086
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(cc(n2)C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22FN5/c1-12-9-13(2)22-18(21-12)11-25-8-4-3-5-17(25)19-23-15-7-6-14(20)10-16(15)24-19/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,23,24)
• InChIKey: UTNYYDBDCZQFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.988038
• LogD (pH = 7.4): 3.1791565
• Log P: 3.182248
• Molar Refractivity: 94.9125 cm^3
• Polarizability: 37.46742 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.61
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3