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

• ChemBase ID: 451133
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 417.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc2c([nH]1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H27N5O3S/c1-24(13-19-22-17-5-3-4-6-18(17)23-19)12-16-11-21-20(25(16)9-10-28-2)29(26,27)14-15-7-8-15/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: RAJAFLXJLRSIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2831109
• LogD (pH = 7.4): 1.4317702
• Log P: 1.434097
• Molar Refractivity: 111.5592 cm^3
• Polarizability: 45.030087 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -2.42
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9