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

• ChemBase ID: 827984
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: c1(ncc(cn1)CC)NCCN1CC(CCC1)C
• Canonical SMILES: CCc1cnc(nc1)NCCN1CCCC(C1)C
• InChI: InChI=1S/C14H24N4/c1-3-13-9-16-14(17-10-13)15-6-8-18-7-4-5-12(2)11-18/h9-10,12H,3-8,11H2,1-2H3,(H,15,16,17)
• InChIKey: QJHVGLLUDBVVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -2.67

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.881796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6804908
• LogD (pH = 7.4): 1.0023156
• Log P: 2.393273
• Molar Refractivity: 77.137 cm^3
• Polarizability: 28.8169 Å^3
• Polar Surface Area: 41.05 Å^2