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

• ChemBase ID: 369122
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H14N6O2/c16-15-17-11-7-21(6-5-9(11)13(22)18-15)14(23)12-8-3-1-2-4-10(8)19-20-12/h1-4H,5-7H2,(H,19,20)(H3,16,17,18,22)
• InChIKey: BSEYHDRHGXKARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.20955496
• Molar Refractivity: 84.4484 cm^3
• Polarizability: 31.769314 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.048464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2247934
• LogD (pH = 7.4): -0.21839364

供应商提供(Chembridge)

• Log P: -0.41
• LOG S: -2.42
• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 3