[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(2-ethoxypyridin-3-yl)methyl]amine

• ChemBase ID: 530311
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c2c([nH]c1CNCc1c(nccc1)OCC)c(c(cc2)C)C
• Canonical SMILES: CCOc1ncccc1CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H22N4O/c1-4-23-18-14(6-5-9-20-18)10-19-11-16-21-15-8-7-12(2)13(3)17(15)22-16/h5-9,19H,4,10-11H2,1-3H3,(H,21,22)
• InChIKey: UTDDXOGBTFBJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9094337
• LogD (pH = 7.4): 3.1191375
• Log P: 3.218257
• Molar Refractivity: 91.6069 cm^3
• Polarizability: 36.463383 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -2.92
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6