2-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 414889
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H22N4O3/c1-3-17(24-10-13-6-4-5-7-14(13)19(24)26)20(27)23-9-8-15-16(11-23)21-12(2)22-18(15)25/h4-7,17H,3,8-11H2,1-2H3,(H,21,22,25)
• InChIKey: SRWWSOVMFQDSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxobutan-2-yl)-3H-isoindol-1-one
• Synonyms: 2-methyl-7-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.222163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31874102
• LogD (pH = 7.4): 0.3130718
• Log P: 0.31881848
• Molar Refractivity: 101.2792 cm^3
• Polarizability: 37.843983 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.56
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3