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

• ChemBase ID: 716180
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H18N4O4/c1-23-12-5-3-4-10(13(12)24-2)15(22)20-7-6-9-11(8-20)18-16(17)19-14(9)21/h3-5H,6-8H2,1-2H3,(H3,17,18,19,21)
• InChIKey: BXSURWUGCXFQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24541357
• LogD (pH = 7.4): -0.24190952
• Log P: -0.2338097
• Molar Refractivity: 87.7317 cm^3
• Polarizability: 32.546185 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.4
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 3