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

• ChemBase ID: 780319
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c12NC(=O)CC(c2ccc(n1)N)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C1CC(C2CCN(CC2)C(C)C)c2c(N1)nc(cc2)N
• InChI: InChI=1S/C16H24N4O/c1-10(2)20-7-5-11(6-8-20)13-9-15(21)19-16-12(13)3-4-14(17)18-16/h3-4,10-11,13H,5-9H2,1-2H3,(H3,17,18,19,21)
• InChIKey: MELWZBJZYQZOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9528991
• LogD (pH = 7.4): -0.49659583
• Log P: 1.6940291
• Molar Refractivity: 86.7469 cm^3
• Polarizability: 32.092243 Å^3
• Polar Surface Area: 71.25 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: 2.12
• LOG S: -3.11
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2