N1-(pyridin-3-yl)-N3-(thiolan-3-yl)propane-1,3-diamine

• ChemBase ID: 766785
• Molecular Formular: C12H19N3S
• Molecular Mass: 237.36436
• Monoisotopic Mass: 237.12996862
• SMILES: S1CCC(NCCCNc2cnccc2)C1
• Canonical SMILES: C(CNc1cccnc1)CNC1CSCC1
• InChI: InChI=1S/C12H19N3S/c1-3-11(9-13-5-1)14-6-2-7-15-12-4-8-16-10-12/h1,3,5,9,12,14-15H,2,4,6-8,10H2
• InChIKey: DHHRRUZVHXVICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-(thiolan-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-(thiolan-3-yl)propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-(tetrahydro-3-thienyl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9635208
• LogD (pH = 7.4): -1.9032645
• Log P: 0.5607009
• Molar Refractivity: 71.4264 cm^3
• Polarizability: 27.325825 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.85
• LOG S: -1.5
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6