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

• ChemBase ID: 457801
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H27N5/c1-14(2)20-22-10-7-17(23-20)13-26-11-8-16(9-12-26)21-24-18-6-4-5-15(3)19(18)25-21/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,24,25)
• InChIKey: NRLDETPQTHLVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5518692
• LogD (pH = 7.4): 3.734388
• Log P: 4.0837855
• Molar Refractivity: 104.7572 cm^3
• Polarizability: 41.464684 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: 2.62
• LOG S: -2.98
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4