2-amino-7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 623560
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C1Oc3c(OC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H16N4O4/c17-16-18-10-7-20(6-5-9(10)14(21)19-16)15(22)13-8-23-11-3-1-2-4-12(11)24-13/h1-4,13H,5-8H2,(H3,17,18,19,21)
• InChIKey: YCDZZFTVLSRILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.080797
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3863649
• LogD (pH = 7.4): -0.3811067
• Log P: -0.37297794
• Molar Refractivity: 84.3364 cm^3
• Polarizability: 32.04002 Å^3
• Polar Surface Area: 106.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.27
• Polar Surface Area: 110.54 Å^2