6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 760302
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c12c(C(=O)NC(c3c(nc(nc3)c3ccncc3)C)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H19N7O/c1-12-8-23-19-17(10-24-27(19)11-12)20(28)26-14(3)16-9-22-18(25-13(16)2)15-4-6-21-7-5-15/h4-11,14H,1-3H3,(H,26,28)
• InChIKey: ZVSWRYPTYVSKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7832316
• LogD (pH = 7.4): 1.7859257
• Log P: 1.7859617
• Molar Refractivity: 126.3313 cm^3
• Polarizability: 39.6239 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.29
• LOG S: -3.88
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 4