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

• ChemBase ID: 782829
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c1-13-3-4-16(11-14(13)2)21(27)25-10-7-17-18(12-25)23-19(24-20(17)26)15-5-8-22-9-6-15/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,23,24,26)
• InChIKey: JVXYYIOKBVKYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dimethylbenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(3,4-dimethylbenzoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(3,4-dimethylbenzoyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0163283
• LogD (pH = 7.4): 2.0115383
• Log P: 2.0212564
• Molar Refractivity: 104.6025 cm^3
• Polarizability: 38.501133 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.38
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2