7-[2-(2-methoxyethoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 652110
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)COCCOC)CC2
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C12H17N3O4/c1-18-4-5-19-7-11(16)15-3-2-9-10(6-15)13-8-14-12(9)17/h8H,2-7H2,1H3,(H,13,14,17)
• InChIKey: QYCXIIKVSNWEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7661204
• LogD (pH = 7.4): -1.7702035
• Log P: -1.7660584
• Molar Refractivity: 68.3424 cm^3
• Polarizability: 25.77641 Å^3
• Polar Surface Area: 80.23 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: -1.09
• LOG S: -1.53
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5