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

• ChemBase ID: 705467
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)COc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H18N4O4/c1-23-10-3-2-4-11(7-10)24-9-14(21)20-6-5-12-13(8-20)18-16(17)19-15(12)22/h2-4,7H,5-6,8-9H2,1H3,(H3,17,18,19,22)
• InChIKey: DDOQSAFTNUZUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080929
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42890882
• LogD (pH = 7.4): -0.42156708
• Log P: -0.4134093
• Molar Refractivity: 86.5601 cm^3
• Polarizability: 32.751637 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.15
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 4