N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 432721
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N7O/c25-17(22-10-14-6-15-11-19-4-5-24(15)23-14)13-8-20-16(21-9-13)12-2-1-3-18-7-12/h1-3,6-9,19H,4-5,10-11H2,(H,22,25)
• InChIKey: CNHQUKQVBHVJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-pyridin-3-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.901773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4797487
• LogD (pH = 7.4): -0.79545367
• Log P: -0.3686401
• Molar Refractivity: 114.1019 cm^3
• Polarizability: 35.24569 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.94
• LOG S: -2.15
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4