3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide

• ChemBase ID: 497926
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(nc(cc(n1)CC)CCC(=O)N)N1CCCC1
• Canonical SMILES: CCc1cc(CCC(=O)N)nc(n1)N1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-2-10-9-11(5-6-12(14)18)16-13(15-10)17-7-3-4-8-17/h9H,2-8H2,1H3,(H2,14,18)
• InChIKey: BWUPFSPJUCLXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide
• IUPAC Traditional name: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide
• Synonyms: 3-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.033533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2173135
• LogD (pH = 7.4): 1.2234799
• Log P: 1.2235591
• Molar Refractivity: 71.1633 cm^3
• Polarizability: 26.659422 Å^3
• Polar Surface Area: 72.11 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: 1.19
• LOG S: -2.03
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5