N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 672086
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)NCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-2-19-18-20-10-14(11-21-18)12-23-7-8-25-15(13-23)9-16(22-25)17(26)24-5-3-4-6-24/h9-11H,2-8,12-13H2,1H3,(H,19,20,21)
• InChIKey: HTAJIKZBJPMVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4053488
• LogD (pH = 7.4): 0.48877952
• Log P: 0.4899539
• Molar Refractivity: 113.6187 cm^3
• Polarizability: 37.34405 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.23
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5