4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 528582
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H20N6O/c1-12(2)26-17-8-16(23-19(20)24-17)25-10-14-9-21-18(22-15(14)11-25)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,20,23,24)
• InChIKey: BOIZGTLTGRXMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropoxy-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-2-amine
• Synonyms: 4-isopropoxy-6-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.331537
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7230473
• LogD (pH = 7.4): 3.8456779
• Log P: 3.9326687
• Molar Refractivity: 112.7753 cm^3
• Polarizability: 38.042953 Å^3
• Polar Surface Area: 90.05 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: 3.36
• LOG S: -4.61
• Polar Surface Area: 90.05 Å^2
• Rotatable Bonds: 4