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

• ChemBase ID: 774791
• Molecular Formular: C17H15N7O2
• Molecular Mass: 349.3467
• Monoisotopic Mass: 349.12872276
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H15N7O2/c1-11-13(9-20-14-7-15(25)22-24(11)14)17(26)21-8-12-3-2-4-19-16(12)23-6-5-18-10-23/h2-7,9-10H,8H2,1H3,(H,21,26)(H,22,25)
• InChIKey: SNLMJTYNTSAMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.347243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.97155243
• LogD (pH = 7.4): -0.5867845
• Log P: -0.5193698
• Molar Refractivity: 115.3067 cm^3
• Polarizability: 34.810894 Å^3
• Polar Surface Area: 104.51 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: -0.82
• LOG S: -2.36
• Polar Surface Area: 109.97 Å^2
• Rotatable Bonds: 4