2-cyclopropyl-N-[3-(4-ethoxyphenyl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 495339
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OCC)cn1)C1CC1
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-2-24-17-9-5-14(6-10-17)4-3-11-20-19(23)16-12-21-18(22-13-16)15-7-8-15/h5-6,9-10,12-13,15H,2-4,7-8,11H2,1H3,(H,20,23)
• InChIKey: YLSODHVZBKRMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(4-ethoxyphenyl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(4-ethoxyphenyl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[3-(4-ethoxyphenyl)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8572521
• LogD (pH = 7.4): 2.8572583
• Log P: 2.857259
• Molar Refractivity: 93.9014 cm^3
• Polarizability: 35.570114 Å^3
• Polar Surface Area: 64.11 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: 2.57
• LOG S: -3.77
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8