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

• ChemBase ID: 578047
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2ncccc2)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1Cc1ccccn1
• InChI: InChI=1S/C18H20N4/c1-21-16-9-3-2-8-15(16)20-18(21)17-10-6-12-22(17)13-14-7-4-5-11-19-14/h2-5,7-9,11,17H,6,10,12-13H2,1H3
• InChIKey: IQVGDRQWASWPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.609594
• LogD (pH = 7.4): 2.644896
• Log P: 2.7037697
• Molar Refractivity: 86.9547 cm^3
• Polarizability: 35.16212 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: 2.13
• LOG S: -0.84
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3