7-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 339488
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: c12NC(=O)CC(c3sc(c4n[nH]cc4)cc3)c2ccc(n1)N
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H13N5OS/c16-13-4-1-8-9(7-14(21)19-15(8)18-13)11-2-3-12(22-11)10-5-6-17-20-10/h1-6,9H,7H2,(H,17,20)(H3,16,18,19,21)
• InChIKey: IWZKFPSVXWASHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9298115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9844006
• LogD (pH = 7.4): 2.3199904
• Log P: 2.3266058
• Molar Refractivity: 87.2026 cm^3
• Polarizability: 32.58436 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2