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

• ChemBase ID: 447781
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N5O2/c17-16-19-13-8-21(6-5-10(13)14(22)20-16)15(23)12-7-9-3-1-2-4-11(9)18-12/h1-4,7,18H,5-6,8H2,(H3,17,19,20,22)
• InChIKey: BFLQEHUUNIQHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08428454
• LogD (pH = 7.4): 0.09212582
• Log P: 0.10029595
• Molar Refractivity: 85.7693 cm^3
• Polarizability: 32.636833 Å^3
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.26
• LOG S: -2.54
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 1