2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 791523
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23N7O2/c1-12-6-17-22-16(7-13(2)26(17)23-12)19(28)20-9-14-4-5-25(11-14)15-8-18(27)24(3)21-10-15/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,20,28)
• InChIKey: GJEXWQUOARLTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 2,7-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.059568256
• LogD (pH = 7.4): -0.059379786
• Log P: -0.059377316
• Molar Refractivity: 117.2509 cm^3
• Polarizability: 38.601833 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: -0.25
• LOG S: -3.08
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 4