3-{methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}propane-1,2-diol

• ChemBase ID: 684492
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: n1c([nH]c2c1cccc2C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1nc2c([nH]1)c(C)ccc2)C)O
• InChI: InChI=1S/C13H19N3O2/c1-9-4-3-5-11-13(9)15-12(14-11)7-16(2)6-10(18)8-17/h3-5,10,17-18H,6-8H2,1-2H3,(H,14,15)
• InChIKey: MMOYQUPWCJCJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-{methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}propane-1,2-diol
• Synonyms: 3-{methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.861962
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0203409
• LogD (pH = 7.4): 0.32375255
• Log P: 0.46705166
• Molar Refractivity: 70.1342 cm^3
• Polarizability: 28.379715 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -0.89
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 5