2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 779951
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(ncc(C(=O)NCCc2ccc(cc2)OCC)cn1)C1CC1
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H21N3O2/c1-2-23-16-7-3-13(4-8-16)9-10-19-18(22)15-11-20-17(21-12-15)14-5-6-14/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: UVZNICDBZPGJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.437013
• LogD (pH = 7.4): 2.437019
• Log P: 2.4370198
• Molar Refractivity: 89.3004 cm^3
• Polarizability: 33.72965 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7