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

• ChemBase ID: 724644
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5O2/c18-17-20-14-9-22(6-5-12(14)16(24)21-17)15(23)7-10-8-19-13-4-2-1-3-11(10)13/h1-4,8,19H,5-7,9H2,(H3,18,20,21,24)
• InChIKey: RDYWAMRQAXLBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080929
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14505258
• LogD (pH = 7.4): 0.1523038
• Log P: 0.16046022
• Molar Refractivity: 89.9432 cm^3
• Polarizability: 34.681587 Å^3
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.12
• LOG S: -2.52
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 2