1-(2-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one

• ChemBase ID: 785771
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O/c1-24(9-10-25-8-3-2-6-17(25)26)19-15-12-21-13-16(15)22-18(23-19)14-5-4-7-20-11-14/h4-5,7,11,21H,2-3,6,8-10,12-13H2,1H3
• InChIKey: NTEMRSOGGCPQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{methyl[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-one
• Synonyms: 1-(2-{methyl[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7787715
• LogD (pH = 7.4): 0.9109112
• Log P: 1.3490317
• Molar Refractivity: 111.7856 cm^3
• Polarizability: 38.74055 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.16
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5