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

• ChemBase ID: 568369
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)C(O)C
• InChI: InChI=1S/C12H18N4O3/c1-7(17)11(19)16-5-4-8-9(6-16)13-12(15(2)3)14-10(8)18/h7,17H,4-6H2,1-3H3,(H,13,14,18)
• InChIKey: QRYADZPCOFYZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5462519
• LogD (pH = 7.4): -1.4919688
• Log P: -1.48154
• Molar Refractivity: 70.4002 cm^3
• Polarizability: 26.125242 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.82
• LOG S: -1.75
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2