[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase ID: 564540
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n12c(nnc1CCCCC2)CNCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H24N6/c1-12-7-8-14-18(13(12)2)21-15(20-14)10-19-11-17-23-22-16-6-4-3-5-9-24(16)17/h7-8,19H,3-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: JZGRYBCYPQMGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• Synonyms: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3970183
• LogD (pH = 7.4): 2.0782177
• Log P: 2.099461
• Molar Refractivity: 96.1712 cm^3
• Polarizability: 37.234024 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -1.47
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4