(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 662818
• Molecular Formular: C20H20N4S
• Molecular Mass: 348.4646
• Monoisotopic Mass: 348.14086766
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1nc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H20N4S/c1-15-6-7-17(25-15)13-24(12-16-8-10-21-11-9-16)14-20-22-18-4-2-3-5-19(18)23-20/h2-11H,12-14H2,1H3,(H,22,23)
• InChIKey: GIHCRDSMPSAGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8072288
• LogD (pH = 7.4): 3.9786873
• Log P: 4.064083
• Molar Refractivity: 101.8527 cm^3
• Polarizability: 40.423687 Å^3
• Polar Surface Area: 44.81 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: 3.48
• LOG S: -2.41
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6