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

• ChemBase ID: 317264
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(no1)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)7-11-8-14(25-20-11)16(24)22-6-5-12-13(9-22)18-17(21(3)4)19-15(12)23/h8,10H,5-7,9H2,1-4H3,(H,18,19,23)
• InChIKey: FQHXREATXFBXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4397417
• LogD (pH = 7.4): 0.4593103
• Log P: 0.46915862
• Molar Refractivity: 94.5621 cm^3
• Polarizability: 34.471554 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -2.88
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 4