2-amino-4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 832593
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)sc(nc1)c1c(OC)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)c1ccccc1OC)CNCC2
• InChI: InChI=1S/C19H17N5OS/c1-25-15-5-3-2-4-11(15)19-23-10-16(26-19)17-12(8-20)18(21)24-14-6-7-22-9-13(14)17/h2-5,10,22H,6-7,9H2,1H3,(H2,21,24)
• InChIKey: GQCZNIIFEVWJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.300653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.91520584
• LogD (pH = 7.4): 0.4598402
• Log P: 2.175085
• Molar Refractivity: 112.3099 cm^3
• Polarizability: 40.185036 Å^3
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -3.47
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 3