2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine

• ChemBase ID: 521631
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)CC)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H27N7O/c1-3-18-20-11-15(12-21-18)13-24-6-9-26-16(14-24)10-17(22-26)19(27)25-7-4-23(2)5-8-25/h10-12H,3-9,13-14H2,1-2H3
• InChIKey: MQCKVZPWHCSEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• Synonyms: 5-[(2-ethylpyrimidin-5-yl)methyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.88439226
• LogD (pH = 7.4): 0.2975948
• Log P: 0.3696444
• Molar Refractivity: 116.4907 cm^3
• Polarizability: 39.484795 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.17
• LOG S: -3.35
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4