N-({1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 768717
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)15-10-17(22-16(20-15)4-7-19-22)21-8-5-14(6-9-21)11-18-13(3)23/h4,7,10,12,14H,5-6,8-9,11H2,1-3H3,(H,18,23)
• InChIKey: BDFPQFHKPYVELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-[(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-{[1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3376875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7157792
• LogD (pH = 7.4): 1.7158244
• Log P: 1.715825
• Molar Refractivity: 100.892 cm^3
• Polarizability: 34.184254 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.6
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4