N-[2-(2-chloro-4-methylphenoxy)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 546010
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(CCOc1c(cc(cc1)C)Cl)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(CCOc1ccc(cc1Cl)C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-12(2)22-18-20-10-14(11-21-18)17(24)23(4)7-8-25-16-6-5-13(3)9-15(16)19/h5-6,9-12H,7-8H2,1-4H3,(H,20,21,22)
• InChIKey: CPHDJJCWYMOFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-4-methylphenoxy)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0341094
• LogD (pH = 7.4): 3.0341897
• Log P: 3.0341907
• Molar Refractivity: 101.2995 cm^3
• Polarizability: 37.510315 Å^3
• Polar Surface Area: 67.35 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: 3.6
• LOG S: -4.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7