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

• ChemBase ID: 331655
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N7O2/c24-15(18-10-13-7-14-11-17-1-2-23(14)21-13)12-8-19-16(20-9-12)22-3-5-25-6-4-22/h7-9,17H,1-6,10-11H2,(H,18,24)
• InChIKey: DSZOFADFARKHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499091
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8619642
• LogD (pH = 7.4): -1.1935905
• Log P: -0.7669887
• Molar Refractivity: 104.2968 cm^3
• Polarizability: 34.39452 Å^3
• Polar Surface Area: 97.2 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: -1.11
• LOG S: -2.07
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4