[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine

• ChemBase ID: 567564
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n1(c2c(CNCc3nc4c([nH]3)c(c(cc4)C)C)cccn2)ncnc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1cccnc1n1cncn1
• InChI: InChI=1S/C18H19N7/c1-12-5-6-15-17(13(12)2)24-16(23-15)9-19-8-14-4-3-7-21-18(14)25-11-20-10-22-25/h3-7,10-11,19H,8-9H2,1-2H3,(H,23,24)
• InChIKey: OSNMNCRMVVWBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• Synonyms: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51015246
• LogD (pH = 7.4): 2.0975552
• Log P: 2.4184191
• Molar Refractivity: 97.9309 cm^3
• Polarizability: 37.605053 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -1.65
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5