5-(dimethylamino)-2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 727448
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N(C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-14-15-6-5-7-20(15)8-9-21(14)17(24)12-22-16(23)10-13(11-18-22)19(2)3/h5-7,10-11,14H,4,8-9,12H2,1-3H3
• InChIKey: JXZFRNNTXVLGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509975
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43632585
• LogD (pH = 7.4): 0.43632612
• Log P: 0.43632615
• Molar Refractivity: 93.3714 cm^3
• Polarizability: 34.574715 Å^3
• Polar Surface Area: 61.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.43
• LOG S: -2.54
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 4