1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 317430
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5/c1-21-13-17(10-18(21)11-19)15-23-7-3-6-22(8-9-23)14-16-4-2-5-20-12-16/h2,4-5,10,12-13H,3,6-9,14-15H2,1H3
• InChIKey: BTDAUIQMEPYOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-methyl-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6375499
• LogD (pH = 7.4): 0.122635506
• Log P: 1.4081801
• Molar Refractivity: 93.2265 cm^3
• Polarizability: 35.54497 Å^3
• Polar Surface Area: 48.09 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: 0.21
• LOG S: 0.41
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4