N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-dithiepan-6-amine

• ChemBase ID: 633606
• Molecular Formular: C14H19N3S2
• Molecular Mass: 293.45076
• Monoisotopic Mass: 293.10203962
• SMILES: c12n(c(cn1)CNC1CSCCSC1)cccc2C
• Canonical SMILES: Cc1cccn2c1ncc2CNC1CSCCSC1
• InChI: InChI=1S/C14H19N3S2/c1-11-3-2-4-17-13(8-16-14(11)17)7-15-12-9-18-5-6-19-10-12/h2-4,8,12,15H,5-7,9-10H2,1H3
• InChIKey: UYUXAQQVWKCXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.414598
• LogD (pH = 7.4): 0.5899412
• Log P: 1.7049303
• Molar Refractivity: 86.4625 cm^3
• Polarizability: 33.020824 Å^3
• Polar Surface Area: 29.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -2.44
• Polar Surface Area: 29.33 Å^2
• Rotatable Bonds: 3