2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 654603
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)nc[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O3/c1-20(2)16(11-3-4-14-15(7-11)24-10-23-14)17(22)21-6-5-12-13(8-21)19-9-18-12/h3-4,7,9,16H,5-6,8,10H2,1-2H3,(H,18,19)
• InChIKey: CNCXOKXNQKMXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7145951
• LogD (pH = 7.4): 0.13592209
• Log P: 0.2868883
• Molar Refractivity: 88.1558 cm^3
• Polarizability: 34.11084 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.63
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3