N-(propan-2-yl)-2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide

• ChemBase ID: 605334
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n12c(nc(cc1NCC(=O)NC(C)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC(=O)NC(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H21N5O/c1-4-5-11-8-13(15-9-14(20)17-10(2)3)19-12(18-11)6-7-16-19/h6-8,10,15H,4-5,9H2,1-3H3,(H,17,20)
• InChIKey: VUSFMLHUOVETRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• IUPAC Traditional name: N-isopropyl-2-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• Synonyms: N~1~-isopropyl-N~2~-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)glycinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.49
• Polar Surface Area: 71.32 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.170754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1595694
• LogD (pH = 7.4): 1.1596156
• Log P: 1.1596162
• Molar Refractivity: 89.011 cm^3
• Polarizability: 29.393911 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6