1-[4-(2,3-dihydro-1H-isoindol-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 682691
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1Cc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-15(28)26-11-8-19-20(14-26)24-21(16-6-9-23-10-7-16)25-22(19)27-12-17-4-2-3-5-18(17)13-27/h2-7,9-10H,8,11-14H2,1H3
• InChIKey: ZDOCMYLKADQJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1H-isoindol-2-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-dihydroisoindol-2-yl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-4-(1,3-dihydro-2H-isoindol-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8913193
• LogD (pH = 7.4): 2.9122853
• Log P: 2.9125588
• Molar Refractivity: 119.4871 cm^3
• Polarizability: 41.27905 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.14
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2