1-(oxolane-2-carbonyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 371362
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1)C1CCCO1
• InChI: InChI=1S/C20H24N6O2/c27-20(17-4-2-10-28-17)26-8-6-25(7-9-26)19-15-12-22-13-16(15)23-18(24-19)14-3-1-5-21-11-14/h1,3,5,11,17,22H,2,4,6-10,12-13H2
• InChIKey: ZQRCUMPANSWZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• Synonyms: 2-(3-pyridinyl)-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.929214
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.231832
• LogD (pH = 7.4): 0.45734513
• Log P: 0.89443195
• Molar Refractivity: 116.06 cm^3
• Polarizability: 40.554478 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.58
• LOG S: -1.93
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3