5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one

• ChemBase ID: 619168
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c12n(c(cc2)C)CCN(C1C)C1CCN(C(=O)CC1)C
• Canonical SMILES: CN1CCC(CCC1=O)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C16H25N3O/c1-12-4-6-15-13(2)19(11-10-18(12)15)14-5-7-16(20)17(3)9-8-14/h4,6,13-14H,5,7-11H2,1-3H3
• InChIKey: SARYVHKEICMNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one
• IUPAC Traditional name: 5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one
• Synonyms: 5-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-methyl-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7209288
• LogD (pH = 7.4): 0.025779603
• Log P: 1.1750839
• Molar Refractivity: 81.4544 cm^3
• Polarizability: 31.248383 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -1.48
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 1