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

• ChemBase ID: 854981
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(N1C(=O)CCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c1-13(23-5-2-3-16(23)24)18(25)22-6-4-14-15(11-22)19-12-20-17(14)21-7-9-26-10-8-21/h12-13H,2-11H2,1H3
• InChIKey: ZPBDZRVFQXUQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• Synonyms: 1-{1-methyl-2-[4-(4-morpholinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.27928382
• LogD (pH = 7.4): -0.26266816
• Log P: -0.26245207
• Molar Refractivity: 97.2296 cm^3
• Polarizability: 36.44121 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.07
• LOG S: -2.22
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3