N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 645624
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: C(=O)(c1cnc(nc1)NCC)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c1-2-21-19-23-11-15(12-24-19)18(26)22-13-17(25-9-3-4-10-25)14-5-7-16(20)8-6-14/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: OCEQVARSBROSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62068486
• LogD (pH = 7.4): 2.179163
• Log P: 2.4451509
• Molar Refractivity: 106.2335 cm^3
• Polarizability: 39.50771 Å^3
• Polar Surface Area: 70.15 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: 1.63
• LOG S: -3.32
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7