N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase ID: 315960
• Molecular Formular: C13H21N3S2
• Molecular Mass: 283.45594
• Monoisotopic Mass: 283.11768969
• SMILES: c1(ncccc1C)NCCNC1CSCCSC1
• Canonical SMILES: Cc1cccnc1NCCNC1CSCCSC1
• InChI: InChI=1S/C13H21N3S2/c1-11-3-2-4-15-13(11)16-6-5-14-12-9-17-7-8-18-10-12/h2-4,12,14H,5-10H2,1H3,(H,15,16)
• InChIKey: INAJEYGYQVTUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC Traditional name: N1-(1,4-dithiepan-6-yl)-N2-(3-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: N-1,4-dithiepan-6-yl-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3507129
• LogD (pH = 7.4): 0.34821615
• Log P: 1.9254366
• Molar Refractivity: 84.5334 cm^3
• Polarizability: 32.15044 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.83
• LOG S: -2.68
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5