1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 648548
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: N1(Cc2ccncc2)CCN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H26N4/c1-2-17-4-5-19(21-14-17)16-23-11-3-10-22(12-13-23)15-18-6-8-20-9-7-18/h4-9,14H,2-3,10-13,15-16H2,1H3
• InChIKey: SFMIWGKMSJXSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.73782206
• LogD (pH = 7.4): 1.0602461
• Log P: 2.1503122
• Molar Refractivity: 94.935 cm^3
• Polarizability: 36.973976 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -0.15
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5