2-amino-7-[4-(thiophen-2-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 791432
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CCCc1cccs1
• InChI: InChI=1S/C15H18N4O2S/c16-15-17-12-9-19(7-6-11(12)14(21)18-15)13(20)5-1-3-10-4-2-8-22-10/h2,4,8H,1,3,5-7,9H2,(H3,16,17,18,21)
• InChIKey: NEJWYXDERITAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[4-(thiophen-2-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[4-(thiophen-2-yl)butanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[4-(2-thienyl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84892917
• LogD (pH = 7.4): 0.8555698
• Log P: 0.8637169
• Molar Refractivity: 85.1026 cm^3
• Polarizability: 31.875143 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.04
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4