N-[1-(4-chlorophenyl)cyclobutyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 403493
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: C(=O)(NC1(c2ccc(cc2)Cl)CCC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-12(2)22-17-20-10-13(11-21-17)16(24)23-18(8-3-9-18)14-4-6-15(19)7-5-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: HYEAKEMNXJPTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)cyclobutyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)cyclobutyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(4-chlorophenyl)cyclobutyl]-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.211336
• LogD (pH = 7.4): 3.2114174
• Log P: 3.2114186
• Molar Refractivity: 97.1238 cm^3
• Polarizability: 36.140778 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.17
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5