2-{2-[1-(propan-2-yl)piperidine-4-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase ID: 751106
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(c2n(ccc2)CC1)c1ncccc1)C(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N1CCn2c(C1c1ccccn1)ccc2)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)23-12-8-17(9-13-23)21(26)25-15-14-24-11-5-7-19(24)20(25)18-6-3-4-10-22-18/h3-7,10-11,16-17,20H,8-9,12-15H2,1-2H3
• InChIKey: XGTOABLENDPWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(propan-2-yl)piperidine-4-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC Traditional name: 2-[2-(1-isopropylpiperidine-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• Synonyms: 2-[(1-isopropylpiperidin-4-yl)carbonyl]-1-pyridin-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0869671
• LogD (pH = 7.4): 0.3273572
• Log P: 2.253811
• Molar Refractivity: 103.0084 cm^3
• Polarizability: 40.10249 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.72
• LOG S: -1.09
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3