2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 398673
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)NCCc2cc(OC)ccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O2/c1-3-17-16-19-10-13(11-20-16)15(21)18-8-7-12-5-4-6-14(9-12)22-2/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: VXSPOGNYSCZFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.487797
• LogD (pH = 7.4): 1.4878857
• Log P: 1.487887
• Molar Refractivity: 87.4166 cm^3
• Polarizability: 31.998205 Å^3
• Polar Surface Area: 76.14 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: 1.32
• LOG S: -2.52
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7