4-amino-2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-5-carbonitrile

• ChemBase ID: 376729
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: c12c(CN(c3nc(c(C#N)cn3)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C12H13N7O/c13-3-8-4-15-12(17-11(8)14)18-6-9-5-16-19(1-2-20)10(9)7-18/h4-5,20H,1-2,6-7H2,(H2,14,15,17)
• InChIKey: ATJOFOQSUHJBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.39451
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.41110176
• LogD (pH = 7.4): -0.40838212
• Log P: -0.4083473
• Molar Refractivity: 86.0728 cm^3
• Polarizability: 26.302315 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.24
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 3