4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 475087
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: c1(N2C(c3n(ccc3)CC2)C)nc(nc2c1cn[nH]2)N
• Canonical SMILES: Nc1nc(N2CCn3c(C2C)ccc3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H15N7/c1-8-10-3-2-4-19(10)5-6-20(8)12-9-7-15-18-11(9)16-13(14)17-12/h2-4,7-8H,5-6H2,1H3,(H3,14,15,16,17,18)
• InChIKey: BDMPYZZAYPVQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.550281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6440046
• LogD (pH = 7.4): 0.94451344
• Log P: 1.4857054
• Molar Refractivity: 78.6739 cm^3
• Polarizability: 28.32589 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.12
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 1