2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 666337
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1cocc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C13H16N4O2/c1-3-14-13-15-6-11(7-16-13)12(18)17(2)8-10-4-5-19-9-10/h4-7,9H,3,8H2,1-2H3,(H,14,15,16)
• InChIKey: FJLPMJBWLBLHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(furan-3-ylmethyl)-N-methylpyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(3-furylmethyl)-N-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.1
• LOG S: -2.32
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.7207314
• LogD (pH = 7.4): 0.7208175
• Log P: 0.72081864
• Molar Refractivity: 73.6085 cm^3
• Polarizability: 26.374865 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.32106
• H Acceptors: 4
• H Donor: 1