N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 567014
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CC=C)c1cnc(nc1)NCC
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)NCC)Cc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O/c1-3-9-22(12-13-7-5-6-8-15(13)18)16(23)14-10-20-17(19-4-2)21-11-14/h3,5-8,10-11H,1,4,9,12H2,2H3,(H,19,20,21)
• InChIKey: UUVGQBYSZIVFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.915781
• LogD (pH = 7.4): 2.9158666
• Log P: 2.9158676
• Molar Refractivity: 95.0626 cm^3
• Polarizability: 34.786903 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: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7