N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide

• ChemBase ID: 315446
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(NC(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C12H19N5O2/c1-4-13-10(18)8(3)17-11(19)9-6-15-12(14-5-2)16-7-9/h6-8H,4-5H2,1-3H3,(H,13,18)(H,17,19)(H,14,15,16)
• InChIKey: WVOJFHIGVFSTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• IUPAC Traditional name: N-ethyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}propanamide
• Synonyms: 2-(ethylamino)-N-[2-(ethylamino)-1-methyl-2-oxoethyl]-5-pyrimidinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703797
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.54737616
• LogD (pH = 7.4): -0.5472884
• Log P: -0.5472871
• Molar Refractivity: 73.6318 cm^3
• Polarizability: 26.675432 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -1.98
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6