N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}thian-4-amine

• ChemBase ID: 665956
• Molecular Formular: C13H21N3S
• Molecular Mass: 251.39094
• Monoisotopic Mass: 251.14561869
• SMILES: C1(CC1)(Cn1cncc1)CNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C13H21N3S/c1-7-17-8-2-12(1)15-9-13(3-4-13)10-16-6-5-14-11-16/h5-6,11-12,15H,1-4,7-10H2
• InChIKey: QQHMNSBGWGVZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}thian-4-amine
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}thian-4-amine
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 72.9095 cm^3
• Polarizability: 28.608253 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6322856
• LogD (pH = 7.4): -1.800313
• Log P: 1.1346177

供应商提供(Chembridge)

• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 0.91
• LOG S: -0.8