N-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrimidin-2-amine

• ChemBase ID: 759394
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(nc1)NCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-2-19-18-20-10-13(11-21-18)16(26)24-7-8-25-14(12-24)9-15(22-25)17(27)23-5-3-4-6-23/h9-11H,2-8,12H2,1H3,(H,19,20,21)
• InChIKey: UXGWCJCVXMHVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15353808
• LogD (pH = 7.4): -0.15345155
• Log P: -0.15345044
• Molar Refractivity: 113.9478 cm^3
• Polarizability: 36.952465 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -3.24
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4