2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 460735
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C16H19N5O2/c1-20-8-3-5-13(20)15(22)16(23)19-12-4-2-9-21(11-12)14-10-17-6-7-18-14/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,19,23)
• InChIKey: LLCHNARXWGRRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.092535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66511416
• LogD (pH = 7.4): 0.66521496
• Log P: 0.6652242
• Molar Refractivity: 86.2361 cm^3
• Polarizability: 32.194427 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -2.65
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4