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

• ChemBase ID: 365589
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12n(ncc1CNC(=O)C(N1CCCC1)c1cnccc1)cccn2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H20N6O/c25-18(21-12-15-13-22-24-10-4-7-20-17(15)24)16(23-8-1-2-9-23)14-5-3-6-19-11-14/h3-7,10-11,13,16H,1-2,8-9,12H2,(H,21,25)
• InChIKey: CJXNNKMNPPWBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.683595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0273393
• LogD (pH = 7.4): 0.4246141
• Log P: 0.6136406
• Molar Refractivity: 104.8618 cm^3
• Polarizability: 35.974525 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -1.44
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5