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

• ChemBase ID: 626713
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)10-22-6-5-15(11-22)9-19-18(24)16-8-14(4)23-17(20-16)7-13(3)21-23/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,19,24)
• InChIKey: UISJWNUABOSMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1751375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6661817
• LogD (pH = 7.4): -0.60568583
• Log P: 1.7727689
• Molar Refractivity: 106.4314 cm^3
• Polarizability: 36.12591 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.42
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5