2-(ethylamino)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 715518
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(C(=O)NCCCc2ccncc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C15H19N5O/c1-2-17-15-19-10-13(11-20-15)14(21)18-7-3-4-12-5-8-16-9-6-12/h5-6,8-11H,2-4,7H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: UYUICJKGQYCJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[3-(pyridin-4-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[3-(4-pyridinyl)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7556643
• LogD (pH = 7.4): 0.87070984
• Log P: 0.87245446
• Molar Refractivity: 83.3975 cm^3
• Polarizability: 30.422358 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -0.42
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7