1-methyl-2-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 463410
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2ncsc2)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1Cc1cscn1
• InChI: InChI=1S/C16H18N4S/c1-19-14-6-3-2-5-13(14)18-16(19)15-7-4-8-20(15)9-12-10-21-11-17-12/h2-3,5-6,10-11,15H,4,7-9H2,1H3
• InChIKey: GDMQQKDIAMFULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8878325
• LogD (pH = 7.4): 2.5591478
• Log P: 2.5802348
• Molar Refractivity: 84.32 cm^3
• Polarizability: 33.780243 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.85
• LOG S: -1.95
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3