2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 431142
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H21N5O4/c1-9-11(8-24-4)13(19-25-9)15(23)21-6-5-10-12(7-21)17-16(20(2)3)18-14(10)22/h5-8H2,1-4H3,(H,17,18,22)
• InChIKey: LYUVBEFTYPMERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.57584924
• LogD (pH = 7.4): -0.562891
• Log P: -0.5531479
• Molar Refractivity: 92.6614 cm^3
• Polarizability: 33.38403 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.64
• LOG S: -1.64
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 4