7-amino-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 695383
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nc2c(n1C(C)C)cccc2)C1c2c(NC(=O)C1)nc(cc2)N
• Canonical SMILES: Nc1ccc2c(n1)NC(=O)CC2c1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H19N5O/c1-10(2)23-14-6-4-3-5-13(14)20-18(23)12-9-16(24)22-17-11(12)7-8-15(19)21-17/h3-8,10,12H,9H2,1-2H3,(H3,19,21,22,24)
• InChIKey: QXCBPSUCENDNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(1-isopropyl-1,3-benzodiazol-2-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(1-isopropyl-1H-benzimidazol-2-yl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0351014
• LogD (pH = 7.4): 2.4765742
• Log P: 2.4846535
• Molar Refractivity: 94.4259 cm^3
• Polarizability: 35.916615 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.09
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2