N-[(1-benzylpyrrolidin-3-yl)methyl]-3-methylpyrazin-2-amine

• ChemBase ID: 378798
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(CC(CNc2nccnc2C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1nccnc1NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4/c1-14-17(19-9-8-18-14)20-11-16-7-10-21(13-16)12-15-5-3-2-4-6-15/h2-6,8-9,16H,7,10-13H2,1H3,(H,19,20)
• InChIKey: ZPYAUBXLCOFVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-3-methylpyrazin-2-amine
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-3-methylpyrazin-2-amine
• Synonyms: N-[(1-benzyl-3-pyrrolidinyl)methyl]-3-methyl-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.842335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6982306
• LogD (pH = 7.4): -0.14886281
• Log P: 1.5453749
• Molar Refractivity: 87.0249 cm^3
• Polarizability: 32.89558 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.73
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5