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

• ChemBase ID: 378016
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: N1(C(=O)C2COCC2)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: O=C(N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C1COCC1
• InChI: InChI=1S/C16H17N5O2/c17-16-19-13-8-21(15(22)11-3-5-23-9-11)7-12(13)14(20-16)10-2-1-4-18-6-10/h1-2,4,6,11H,3,5,7-9H2,(H2,17,19,20)
• InChIKey: CEKHDDBSGPDLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxolane-3-carbonyl)-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(oxolane-3-carbonyl)-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 4-pyridin-3-yl-6-(tetrahydrofuran-3-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.22
• LOG S: -1.74
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 84.818 cm^3
• Polarizability: 33.063858 Å^3
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.30571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17269029
• LogD (pH = 7.4): -0.1519386
• Log P: -0.15166633