N-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidin-2-amine

• ChemBase ID: 657079
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c1(ncc(cn1)CC)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4/c1-2-14-10-18-17(19-11-14)20-16-8-9-21(13-16)12-15-6-4-3-5-7-15/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: YYCQVQRGQSXNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidin-2-amine
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidin-2-amine
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07982927
• LogD (pH = 7.4): 1.6583368
• Log P: 2.850609
• Molar Refractivity: 87.7026 cm^3
• Polarizability: 32.897083 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