[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine

• ChemBase ID: 512615
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC(CN1CCN(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(CN1CCN(CC1)C)C
• InChI: InChI=1S/C17H27N5O/c1-13(12-22-8-6-21(2)7-9-22)18-11-17-19-15-5-4-14(23-3)10-16(15)20-17/h4-5,10,13,18H,6-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: UIVDQTUIJYOSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• Synonyms: N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5818255
• LogD (pH = 7.4): -0.2928803
• Log P: 1.0156871
• Molar Refractivity: 92.4947 cm^3
• Polarizability: 37.60971 Å^3
• Polar Surface Area: 56.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -1.77
• Polar Surface Area: 56.42 Å^2
• Rotatable Bonds: 6