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

• ChemBase ID: 836049
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1OCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)C1CCCO1
• InChI: InChI=1S/C14H20N4O3/c1-17(2)14-15-10-8-18(6-5-9(10)12(19)16-14)13(20)11-4-3-7-21-11/h11H,3-8H2,1-2H3,(H,15,16,19)
• InChIKey: REPZSIFEDXKPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(oxolane-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(oxolane-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83856916
• LogD (pH = 7.4): -0.7995907
• Log P: -0.78942394
• Molar Refractivity: 77.9438 cm^3
• Polarizability: 29.13754 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.05
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2