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

• ChemBase ID: 669542
• Molecular Formular: C13H21N3S
• Molecular Mass: 251.39094
• Monoisotopic Mass: 251.14561869
• SMILES: c1(c(NCCNC2CCSCC2)ccnc1)C
• Canonical SMILES: Cc1cnccc1NCCNC1CCSCC1
• InChI: InChI=1S/C13H21N3S/c1-11-10-14-5-2-13(11)16-7-6-15-12-3-8-17-9-4-12/h2,5,10,12,15H,3-4,6-9H2,1H3,(H,14,16)
• InChIKey: OCONDXXUYATBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3-methylpyridin-4-yl)-N1-(thian-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(3-methylpyridin-4-yl)-N1-(thian-4-yl)ethane-1,2-diamine
• Synonyms: N-(3-methylpyridin-4-yl)-N'-(tetrahydro-2H-thiopyran-4-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9529028
• LogD (pH = 7.4): -1.9733156
• Log P: 1.2300297
• Molar Refractivity: 76.3136 cm^3
• Polarizability: 29.087135 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: 1.91
• LOG S: -1.66
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5