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

• ChemBase ID: 587533
• Molecular Formular: C12H19N3S2
• Molecular Mass: 269.42936
• Monoisotopic Mass: 269.10203962
• SMILES: S1CC(NCCNc2cnccc2)CSCC1
• Canonical SMILES: C1CSCC(CS1)NCCNc1cccnc1
• InChI: InChI=1S/C12H19N3S2/c1-2-11(8-13-3-1)14-4-5-15-12-9-16-6-7-17-10-12/h1-3,8,12,14-15H,4-7,9-10H2
• InChIKey: XHPAQKITQRWADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4818242
• LogD (pH = 7.4): -0.78076667
• Log P: 0.81755763
• Molar Refractivity: 79.1787 cm^3
• Polarizability: 30.384647 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: 2.33
• LOG S: -2.15
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5