2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 410895
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)sc(c2n[nH]cc2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)c1n[nH]cc1)CNCC2
• InChI: InChI=1S/C16H14N6S/c17-7-9-15(10-8-19-5-3-11(10)21-16(9)18)14-2-1-13(23-14)12-4-6-20-22-12/h1-2,4,6,19H,3,5,8H2,(H2,18,21)(H,20,22)
• InChIKey: AJXWUNNUUJNFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3307112
• LogD (pH = 7.4): 0.035020918
• Log P: 1.7636011
• Molar Refractivity: 90.8782 cm^3
• Polarizability: 36.040314 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -2.76
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 2