1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 707164
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H29N5/c1-3-4-6-19-21-14-17(22-19)15-23-9-5-10-24(12-11-23)18-7-8-20-13-16(18)2/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,21,22)
• InChIKey: CCYWEJUJUPNJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18264243
• LogD (pH = 7.4): 1.40696
• Log P: 2.684331
• Molar Refractivity: 99.6012 cm^3
• Polarizability: 37.87833 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.34
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6