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

• ChemBase ID: 467670
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CC1NC(=O)c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c18-17-20-13-8-22(6-5-11(13)16(25)21-17)14(23)7-12-9-3-1-2-4-10(9)15(24)19-12/h1-4,12H,5-8H2,(H,19,24)(H3,18,20,21,25)
• InChIKey: ALLJIZZCHQMPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9879306
• LogD (pH = 7.4): -0.98385173
• Log P: -0.9757433
• Molar Refractivity: 90.533 cm^3
• Polarizability: 33.499374 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.4
• LOG S: -2.64
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 2