N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 439092
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N(C(=O)c1cnc(nc1)NCC)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C19H24N4O2/c1-3-20-19-21-11-15(12-22-19)18(24)23(16-9-10-16)13-14-7-5-6-8-17(14)25-4-2/h5-8,11-12,16H,3-4,9-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: QDSZEDPSBZODBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-N-(2-ethoxybenzyl)-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2451878
• LogD (pH = 7.4): 2.2452734
• Log P: 2.2452743
• Molar Refractivity: 99.5181 cm^3
• Polarizability: 36.788136 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.16
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8