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

• ChemBase ID: 520597
• Molecular Formular: C18H24N4S
• Molecular Mass: 328.47496
• Monoisotopic Mass: 328.17216779
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H24N4S/c1-2-22-14-16(11-17(22)12-19)13-20-6-4-7-21(9-8-20)15-18-5-3-10-23-18/h3,5,10-11,14H,2,4,6-9,13,15H2,1H3
• InChIKey: AHPMLVHGRIWBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.347112
• LogD (pH = 7.4): 1.2772465
• Log P: 2.895542
• Molar Refractivity: 97.0219 cm^3
• Polarizability: 36.928112 Å^3
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.48
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 5