2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 556673
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(n(ncc1)CC1CCCCC1)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)Cn1ncc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C19H24N8O/c20-19-21-8-6-16(24-19)15-10-23-26(12-15)13-18(28)25-17-7-9-22-27(17)11-14-4-2-1-3-5-14/h6-10,12,14H,1-5,11,13H2,(H,25,28)(H2,20,21,24)
• InChIKey: KJJBKLLXZJSOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)pyrazol-1-yl]-N-[2-(cyclohexylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9003919
• LogD (pH = 7.4): 1.9042011
• Log P: 1.9042509
• Molar Refractivity: 129.2999 cm^3
• Polarizability: 40.812965 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.87
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6