1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 560198
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1c(CN2CCN(Cc3cnccc3)CCC2)cccc1C
• Canonical SMILES: Cc1cccc(n1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4/c1-16-5-2-7-18(20-16)15-22-10-4-9-21(11-12-22)14-17-6-3-8-19-13-17/h2-3,5-8,13H,4,9-12,14-15H2,1H3
• InChIKey: YXPCIAYBBPTGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(6-methylpyridin-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(6-methyl-2-pyridinyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5287839
• LogD (pH = 7.4): 0.29302645
• Log P: 1.3236922
• Molar Refractivity: 89.8843 cm^3
• Polarizability: 35.129368 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: 0.41
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4