2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 505961
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-12-9-16-19-13(10-17(23)22(16)20-12)11-21-8-4-6-15(21)14-5-2-3-7-18-14/h2-3,5,7,9-10,15,19H,4,6,8,11H2,1H3
• InChIKey: NWBRCEYLNPSTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.114631705
• LogD (pH = 7.4): 1.2331574
• Log P: 1.3068724
• Molar Refractivity: 89.7278 cm^3
• Polarizability: 33.340878 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: 0.31
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3