2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 406731
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-18-10-4-3-8-17(18)23-20(25)19-11-6-12-26(19)22(27)15-13-14-7-5-9-16(14)24-21(15)28-2/h3-4,8,10,13,19H,5-7,9,11-12H2,1-2H3
• InChIKey: ZNCHMVVEMOUFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2169318
• LogD (pH = 7.4): 3.2961643
• Log P: 3.2972813
• Molar Refractivity: 107.0401 cm^3
• Polarizability: 41.732967 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -4.62
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3