N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 375728
• Molecular Formular: C16H23ClN6O
• Molecular Mass: 350.84642
• Monoisotopic Mass: 350.16218707
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2[nH]nc(c2Cl)C)cc(n1)C
• InChI: InChI=1S/C16H23ClN6O/c1-4-5-6-12-20-10(2)9-13(21-12)18-7-8-19-16(24)15-14(17)11(3)22-23-15/h9H,4-8H2,1-3H3,(H,19,24)(H,22,23)(H,18,20,21)
• InChIKey: AMKGNFVXTISGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-chloro-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.401752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.80838394
• LogD (pH = 7.4): 2.0219607
• Log P: 2.0058913
• Molar Refractivity: 97.2997 cm^3
• Polarizability: 35.388924 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.54
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8