(1H-1,3-benzodiazol-2-ylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 821304
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N5O2S/c1-25(15-20-23-18-10-6-7-11-19(18)24-20)14-17-12-22-21(29(2,27)28)26(17)13-16-8-4-3-5-9-16/h6-7,10-12,16H,3-5,8-9,13-15H2,1-2H3,(H,23,24)
• InChIKey: WQSXNUJWRFGHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.511356
• LogD (pH = 7.4): 2.660258
• Log P: 2.6625893
• Molar Refractivity: 114.4017 cm^3
• Polarizability: 46.176056 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -3.01
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6