2-(dimethylamino)-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 614543
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H20N4O4/c1-21(2)18-19-12-8-22(7-6-10(12)16(24)20-18)17(25)11-9-26-14-5-3-4-13(23)15(11)14/h9H,3-8H2,1-2H3,(H,19,20,24)
• InChIKey: LEQNOHZDPCGXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: -0.16666366
• Molar Refractivity: 95.6882 cm^3
• Polarizability: 34.78007 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.006225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18781921
• LogD (pH = 7.4): -0.1763827

供应商提供(Chembridge)

• Log P: -0.06
• LOG S: -3.06
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1