6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 366817
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21N7O2/c1-12-6-19-17-15(9-22-25(17)10-12)18(27)20-7-13-3-4-24(11-13)14-5-16(26)23(2)21-8-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,27)
• InChIKey: CXNVZMSDFXCWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2627418
• LogD (pH = 7.4): -0.26273924
• Log P: -0.26273775
• Molar Refractivity: 112.9229 cm^3
• Polarizability: 36.84881 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 4