6-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 708991
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C18H20N4/c1-13-6-7-15-16(10-13)21-18(20-15)17-5-3-9-22(17)12-14-4-2-8-19-11-14/h2,4,6-8,10-11,17H,3,5,9,12H2,1H3,(H,20,21)
• InChIKey: VEHYKGKKGLHWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-[1-(3-pyridinylmethyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2651603
• LogD (pH = 7.4): 2.7189
• Log P: 2.912043
• Molar Refractivity: 87.6214 cm^3
• Polarizability: 35.16288 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: 2.11
• LOG S: -0.83
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3