7-amino-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 371498
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c12NC(=O)CC(c3c(c(c(cc3)OC)OC)OC)c2ccc(n1)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1CC(=O)Nc2c1ccc(n2)N
• InChI: InChI=1S/C17H19N3O4/c1-22-12-6-4-9(15(23-2)16(12)24-3)11-8-14(21)20-17-10(11)5-7-13(18)19-17/h4-7,11H,8H2,1-3H3,(H3,18,19,20,21)
• InChIKey: GJYHRUCGDUQOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2617322
• LogD (pH = 7.4): 1.6000502
• Log P: 1.6067448
• Molar Refractivity: 91.3896 cm^3
• Polarizability: 33.74414 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.94
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 4