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

• ChemBase ID: 657994
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(c2nc(N3CC(c4nc5c([nH]4)cccc5)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N7/c1-14-10-22-21(26-19(14)16-11-23-27(2)12-16)28-9-5-6-15(13-28)20-24-17-7-3-4-8-18(17)25-20/h3-4,7-8,10-12,15H,5-6,9,13H2,1-2H3,(H,24,25)
• InChIKey: SQNWXDCYNVLROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1349058
• LogD (pH = 7.4): 3.6326807
• Log P: 3.645855
• Molar Refractivity: 120.7991 cm^3
• Polarizability: 43.30818 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: 3.15
• LOG S: -4.61
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3