N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine

• ChemBase ID: 507673
• Molecular Formular: C14H23N3S2
• Molecular Mass: 297.48252
• Monoisotopic Mass: 297.13333975
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC1CSCCSC1
• Canonical SMILES: Cc1nccn1CC1(CC1)CNC1CSCCSC1
• InChI: InChI=1S/C14H23N3S2/c1-12-15-4-5-17(12)11-14(2-3-14)10-16-13-8-18-6-7-19-9-13/h4-5,13,16H,2-3,6-11H2,1H3
• InChIKey: WEPIFZAAIVSGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8579712
• LogD (pH = 7.4): -1.2137244
• Log P: 1.3586317
• Molar Refractivity: 85.2565 cm^3
• Polarizability: 33.43434 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.15
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5