N1-(pyridin-3-yl)-N2-(thiolan-3-yl)ethane-1,2-diamine

• ChemBase ID: 555024
• Molecular Formular: C11H17N3S
• Molecular Mass: 223.33778
• Monoisotopic Mass: 223.11431856
• SMILES: S1CCC(NCCNc2cnccc2)C1
• Canonical SMILES: C(NC1CSCC1)CNc1cccnc1
• InChI: InChI=1S/C11H17N3S/c1-2-10(8-12-4-1)13-5-6-14-11-3-7-15-9-11/h1-2,4,8,11,13-14H,3,5-7,9H2
• InChIKey: PALZLRKGFMTXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N2-(thiolan-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N2-(thiolan-3-yl)ethane-1,2-diamine
• Synonyms: N-pyridin-3-yl-N'-(tetrahydro-3-thienyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8845246
• LogD (pH = 7.4): -1.3916594
• Log P: 0.5007411
• Molar Refractivity: 66.561 cm^3
• Polarizability: 25.48164 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: 1.51
• LOG S: -1.11
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5