5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 489607
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(CC(CNc2ncc(cn2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H22N4/c1-2-14-10-18-17(19-11-14)20-12-15-8-9-21(13-15)16-6-4-3-5-7-16/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: NCVRKTCEIQMWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• Synonyms: 5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9810078
• LogD (pH = 7.4): 3.1324975
• Log P: 3.1348047
• Molar Refractivity: 88.5721 cm^3
• Polarizability: 32.505966 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: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -3.93
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5