N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 694652
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N6O/c1-5-16-15-17-8-12(9-18-15)14(22)21(4)7-6-13-10(2)19-20-11(13)3/h8-9H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: VNOQLYBASVWWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(ethylamino)-N-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50086933
• LogD (pH = 7.4): 0.5043058
• Log P: 0.50434977
• Molar Refractivity: 89.2787 cm^3
• Polarizability: 31.670261 Å^3
• Polar Surface Area: 86.8 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: 0.18
• LOG S: -2.87
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6