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

• ChemBase ID: 327727
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCn1nnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H16N6O2/c23-15(6-8-22-14-4-2-1-3-12(14)19-20-22)21-7-5-11-13(9-21)17-10-18-16(11)24/h1-4,10H,5-9H2,(H,17,18,24)
• InChIKey: ATOVRDBTDOBYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18172807
• LogD (pH = 7.4): -0.18580645
• Log P: -0.18166144
• Molar Refractivity: 98.2599 cm^3
• Polarizability: 33.64453 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.93
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3