2-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 685619
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cnc(nc2)C(C)C)CCCC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H25N5/c1-14(2)19-21-11-15(12-22-19)13-25-10-6-5-9-18(25)20-23-16-7-3-4-8-17(16)24-20/h3-4,7-8,11-12,14,18H,5-6,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: QLPUAKAUMZEZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8310165
• LogD (pH = 7.4): 3.810492
• Log P: 3.8610704
• Molar Refractivity: 99.8282 cm^3
• Polarizability: 39.77894 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -2.62
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4