N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 597879
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C15H22N6O/c1-5-16-15-17-7-13(8-18-15)14(22)19-11(3)9-21-12(4)6-10(2)20-21/h6-8,11H,5,9H2,1-4H3,(H,19,22)(H,16,17,18)
• InChIKey: MZGZPOQSEYRQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(ethylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60645974
• LogD (pH = 7.4): 0.6094727
• Log P: 0.6095114
• Molar Refractivity: 98.7382 cm^3
• Polarizability: 31.671642 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.02
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6