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

• ChemBase ID: 410768
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C20H25ClN4O/c1-2-5-18-17(12-22-14-24-18)20(26)23-13-19(25-10-3-4-11-25)15-6-8-16(21)9-7-15/h6-9,12,14,19H,2-5,10-11,13H2,1H3,(H,23,26)
• InChIKey: HETLQPYSOXFTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4319382
• LogD (pH = 7.4): 2.967153
• Log P: 3.2132533
• Molar Refractivity: 105.1645 cm^3
• Polarizability: 40.123726 Å^3
• Polar Surface Area: 58.12 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: 2.61
• LOG S: -4.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7