methyl({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 555891
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H24N4/c1-14(2)23-18-11-6-5-10-17(18)21-19(23)13-22(4)15(3)16-9-7-8-12-20-16/h5-12,14-15H,13H2,1-4H3
• InChIKey: FFQHOZPQWAGITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7035089
• LogD (pH = 7.4): 3.4050984
• Log P: 3.428163
• Molar Refractivity: 93.3297 cm^3
• Polarizability: 37.751045 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -2.38
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5