2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 776156
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1c(C#N)c(N)nc2c1CNCC2)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-23-14-6-9(18)5-10(16(14)24-2)15-11(7-19)17(20)22-13-3-4-21-8-12(13)15/h5-6,21H,3-4,8H2,1-2H3,(H2,20,22)
• InChIKey: ZATHDJWDEBWUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-chloro-2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.426073
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1589509
• LogD (pH = 7.4): 0.19298767
• Log P: 1.9411894
• Molar Refractivity: 93.4838 cm^3
• Polarizability: 36.497025 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -2.88
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 3