6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 700999
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(ncs2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1scnc1C
• InChI: InChI=1S/C17H20N4S/c1-11-5-6-13-14(8-11)20-17(19-13)15-4-3-7-21(15)9-16-12(2)18-10-22-16/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: XMDCHRQHFOFTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3203909
• LogD (pH = 7.4): 2.825395
• Log P: 3.0523179
• Molar Refractivity: 89.3623 cm^3
• Polarizability: 35.542416 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -2.42
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3