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

• ChemBase ID: 609872
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C1OCCOC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C1COCCO1
• InChI: InChI=1S/C17H18N4O4/c22-16-11-4-6-21(17(23)14-10-24-7-8-25-14)9-13(11)19-15(20-16)12-3-1-2-5-18-12/h1-3,5,14H,4,6-10H2,(H,19,20,22)
• InChIKey: NWDFOASDKYIISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,4-dioxane-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(1,4-dioxane-2-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(1,4-dioxan-2-ylcarbonyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.65544933
• LogD (pH = 7.4): -0.673711
• Log P: -0.6545761
• Molar Refractivity: 88.7508 cm^3
• Polarizability: 33.705963 Å^3
• Polar Surface Area: 93.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.12
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 2