N,N-dimethyl-4-({2-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine

• ChemBase ID: 648022
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc2c(n1C(C)C)cccc2)c1n(CC2(N(C)C)CCOCC2)ccn1
• Canonical SMILES: CC(n1c2ccccc2nc1c1nccn1CC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)26-18-8-6-5-7-17(18)23-20(26)19-22-11-12-25(19)15-21(24(3)4)9-13-27-14-10-21/h5-8,11-12,16H,9-10,13-15H2,1-4H3
• InChIKey: RQCQXPAVJJPLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-({2-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine
• IUPAC Traditional name: 4-{[2-(1-isopropyl-1,3-benzodiazol-2-yl)imidazol-1-yl]methyl}-N,N-dimethyloxan-4-amine
• Synonyms: (4-{[2-(1-isopropyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8234183
• LogD (pH = 7.4): 0.28476244
• Log P: 2.6676836
• Molar Refractivity: 128.3353 cm^3
• Polarizability: 42.656948 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.87
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5