N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 682046
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12n(ncc1CNC(=O)c1c(C3CNCC3)cccc1)cccn2
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H19N5O/c24-18(16-5-2-1-4-15(16)13-6-8-19-10-13)21-11-14-12-22-23-9-3-7-20-17(14)23/h1-5,7,9,12-13,19H,6,8,10-11H2,(H,21,24)
• InChIKey: LYUGBPCFTRTYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0444973
• LogD (pH = 7.4): -1.6805203
• Log P: 1.1902121
• Molar Refractivity: 103.1043 cm^3
• Polarizability: 34.735794 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.96
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4