1-(2-methoxyethyl)-4-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 823369
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-27-8-7-25-12-14(9-17(25)26)22-19-15-4-6-21-11-16(15)23-18(24-19)13-3-2-5-20-10-13/h2-3,5,10,14,21H,4,6-9,11-12H2,1H3,(H,22,23,24)
• InChIKey: JYCULCWWBHBTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-{[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-[(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.469671
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3313477
• LogD (pH = 7.4): -0.56788564
• Log P: 0.2246456
• Molar Refractivity: 113.6635 cm^3
• Polarizability: 39.36632 Å^3
• Polar Surface Area: 92.27 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: -1.3
• LOG S: -2.09
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6