methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 726350
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: c1(ncc(s1)CN(CCc1nc2c([nH]1)cccc2C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H25N5S/c1-14-6-5-7-16-18(14)22-17(21-16)8-11-23(2)13-15-12-20-19(25-15)24-9-3-4-10-24/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: WHGRVAGROLPCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7336153
• LogD (pH = 7.4): 2.8897843
• Log P: 3.738298
• Molar Refractivity: 103.6268 cm^3
• Polarizability: 40.362267 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.04
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6