N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 858028
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-25-16(5-8-21-25)15(11-26-2)23-18-13-9-20-10-14(13)22-17(24-18)12-3-6-19-7-4-12/h3-8,15,20H,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: YDXPKCPTNXTBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143286
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4581308
• LogD (pH = 7.4): 0.22904569
• Log P: 0.6738462
• Molar Refractivity: 121.8714 cm^3
• Polarizability: 37.905434 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.59
• LOG S: -0.71
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6