1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 666136
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H25N5/c1-16-14-18(7-8-21-16)24-10-5-9-23(12-13-24)15-19-20-6-3-4-11-25(20)17(2)22-19/h3-4,6-8,11,14H,5,9-10,12-13,15H2,1-2H3
• InChIKey: QGNXRSGDGJGUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 3-methyl-1-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}imidazo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2914083
• LogD (pH = 7.4): -0.7352969
• Log P: 1.2692363
• Molar Refractivity: 102.6465 cm^3
• Polarizability: 39.185352 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.51
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3