2-amino-7-[2-(1,2-benzoxazol-3-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 580409
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Cc1noc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cc1noc2c1cccc2
• InChI: InChI=1S/C16H15N5O3/c17-16-18-12-8-21(6-5-10(12)15(23)19-16)14(22)7-11-9-3-1-2-4-13(9)24-20-11/h1-4H,5-8H2,(H3,17,18,19,23)
• InChIKey: URUIVEPARDXUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[2-(1,2-benzoxazol-3-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[2-(1,2-benzoxazol-3-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(1,2-benzisoxazol-3-ylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18248305
• LogD (pH = 7.4): -0.17715544
• Log P: -0.16902818
• Molar Refractivity: 86.2544 cm^3
• Polarizability: 33.01748 Å^3
• Polar Surface Area: 113.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.09
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 2