N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 836915
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(c2c(CNC(=O)CCSC)cccn2)cnc2c1cccc2
• Canonical SMILES: CSCCC(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C17H18N4OS/c1-23-10-8-16(22)19-11-13-5-4-9-18-17(13)21-12-20-14-6-2-3-7-15(14)21/h2-7,9,12H,8,10-11H2,1H3,(H,19,22)
• InChIKey: ZVUWSUABEZJJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3760204
• LogD (pH = 7.4): 2.5184536
• Log P: 2.5206819
• Molar Refractivity: 103.1171 cm^3
• Polarizability: 36.83113 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -4.0
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5