N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 738880
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: C1(NC(=O)c2cnc(nc2)NC)(c2c(Cl)cccc2)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-17-14-18-8-10(9-19-14)13(21)20-15(6-7-15)11-4-2-3-5-12(11)16/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: OJJLVHKLLDIXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.717275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9933712
• LogD (pH = 7.4): 1.9934657
• Log P: 1.993467
• Molar Refractivity: 83.3554 cm^3
• Polarizability: 30.638678 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4