N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 642659
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1Cc2c(OC1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nc(NC2COc3c(C2)cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C20H19N5O/c1-2-4-18-14(3-1)9-15(12-26-18)23-20-16-10-22-11-17(16)24-19(25-20)13-5-7-21-8-6-13/h1-8,15,22H,9-12H2,(H,23,24,25)
• InChIKey: HYFPLVGEBBUKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.074564
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.345571
• LogD (pH = 7.4): 2.0332503
• Log P: 2.4792476
• Molar Refractivity: 111.2962 cm^3
• Polarizability: 38.521244 Å^3
• Polar Surface Area: 71.96 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: 1.04
• LOG S: -1.6
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 3