[1-(1H-imidazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine

• ChemBase ID: 352110
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: c1(c2c(sc1)CCCC2)CNC(Cn1cncc1)C
• Canonical SMILES: CC(Cn1cncc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21N3S/c1-12(9-18-7-6-16-11-18)17-8-13-10-19-15-5-3-2-4-14(13)15/h6-7,10-12,17H,2-5,8-9H2,1H3
• InChIKey: LQKDXHHYFXFWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-imidazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• IUPAC Traditional name: [1-(imidazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• Synonyms: 1-(1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30197135
• LogD (pH = 7.4): 1.4460511
• Log P: 3.2202322
• Molar Refractivity: 80.1914 cm^3
• Polarizability: 30.666128 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: 3.21
• LOG S: -2.94
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5