7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 697285
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H23N7O2/c1-13-15(12-21-16-10-17(27)23-26(13)16)19(28)22-11-14-4-3-5-20-18(14)25-8-6-24(2)7-9-25/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: GMVZTRPZEXLGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.266553
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.321003
• LogD (pH = 7.4): -0.6902491
• Log P: -0.6079694
• Molar Refractivity: 117.837 cm^3
• Polarizability: 39.51554 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.92
• Polar Surface Area: 98.63 Å^2
• Rotatable Bonds: 4