1-methyl-2-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 827565
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(nc2c(n1C)cccc2)c1oc(CN2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H22N4O/c1-25-19-9-3-2-8-18(19)24-22(25)21-12-11-16(27-21)15-26-14-6-10-20(26)17-7-4-5-13-23-17/h2-5,7-9,11-13,20H,6,10,14-15H2,1H3
• InChIKey: DSRWSANXERJDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(5-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-2-furyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.602064
• LogD (pH = 7.4): 3.2601037
• Log P: 3.635621
• Molar Refractivity: 114.9977 cm^3
• Polarizability: 42.3004 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -1.72
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4