2,7-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 851868
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19N7O/c1-10-5-15-19-14(6-11(2)23(15)20-10)16(24)18-8-12-7-13-9-17-3-4-22(13)21-12/h5-7,17H,3-4,8-9H2,1-2H3,(H,18,24)
• InChIKey: CRAUFXVCTYQGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 2,7-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1104126
• LogD (pH = 7.4): -0.4419019
• Log P: -0.015299126
• Molar Refractivity: 111.2682 cm^3
• Polarizability: 33.26864 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.42
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 3