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

• ChemBase ID: 693637
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C(Oc1ccccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-2-19(29-16-6-4-3-5-7-16)22(28)26-13-10-17-18(14-26)24-20(25-21(17)27)15-8-11-23-12-9-15/h3-9,11-12,19H,2,10,13-14H2,1H3,(H,24,25,27)
• InChIKey: QGAIRDQUNBKJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7435017
• LogD (pH = 7.4): 1.7387114
• Log P: 1.7484295
• Molar Refractivity: 108.8296 cm^3
• Polarizability: 41.397377 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.13
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5