2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 443177
• Molecular Formular: C21H22FN7
• Molecular Mass: 391.4446832
• Monoisotopic Mass: 391.19207196
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)ncc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C21H22FN7/c1-13-16(12-28(2)27-13)17-5-8-23-21(26-17)29-9-6-14(7-10-29)20-24-18-4-3-15(22)11-19(18)25-20/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,24,25)
• InChIKey: XLZNPWWXPDOLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6638532
• LogD (pH = 7.4): 3.2334647
• Log P: 3.2505982
• Molar Refractivity: 120.7198 cm^3
• Polarizability: 42.92288 Å^3
• Polar Surface Area: 75.52 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: 2.99
• LOG S: -4.61
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3