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

• ChemBase ID: 610771
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23N7O2/c1-13-16(12-20-17-3-6-22-26(13)17)19(28)21-10-14-4-7-25(8-5-14)15-9-18(27)24(2)23-11-15/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3,(H,21,28)
• InChIKey: OFWWKLFUDUZJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 7-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17362535
• LogD (pH = 7.4): -0.17358656
• Log P: -0.17358588
• Molar Refractivity: 117.7312 cm^3
• Polarizability: 38.674866 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: -0.26
• LOG S: -3.07
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 4