7-amino-4-(2,3-dimethyl-1H-indol-7-yl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 592043
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c12[nH]c(c(c1cccc2C1c2c(NC(=O)C1)nc(cc2)N)C)C
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H18N4O/c1-9-10(2)20-17-11(9)4-3-5-12(17)14-8-16(23)22-18-13(14)6-7-15(19)21-18/h3-7,14,20H,8H2,1-2H3,(H3,19,21,22,23)
• InChIKey: VSVBZFJJYVPNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.934172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5463862
• LogD (pH = 7.4): 2.8848057
• Log P: 2.8915033
• Molar Refractivity: 93.2774 cm^3
• Polarizability: 34.89348 Å^3
• Polar Surface Area: 83.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 3
• Log P: 2.97
• LOG S: -3.97
• Polar Surface Area: 83.8 Å^2