1-methyl-2-[(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 370535
• Molecular Formular: C23H28N6
• Molecular Mass: 388.50862
• Monoisotopic Mass: 388.23754493
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(Cc2nc3c(n2C)cccc3)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1nc3c(n1C)cccc3)nccc2
• InChI: InChI=1S/C23H28N6/c1-3-7-21-26-19-9-6-13-24-23(19)29(21)17-11-14-28(15-12-17)16-22-25-18-8-4-5-10-20(18)27(22)2/h4-6,8-10,13,17H,3,7,11-12,14-16H2,1-2H3
• InChIKey: LIOSMMGVXWMHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]-1,3-benzodiazole
• Synonyms: 3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1435568
• LogD (pH = 7.4): 2.818539
• Log P: 3.235519
• Molar Refractivity: 114.5274 cm^3
• Polarizability: 46.021164 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -4.72
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3