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

• ChemBase ID: 433520
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(c(cc(c1)Cl)OC)OCCC
• Canonical SMILES: CCCOc1c(OC)cc(cc1c1c(C#N)c(N)nc2c1CNCC2)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-3-6-26-18-12(7-11(20)8-16(18)25-2)17-13(9-21)19(22)24-15-4-5-23-10-14(15)17/h7-8,23H,3-6,10H2,1-2H3,(H2,22,24)
• InChIKey: KOULWDVOQXAVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.425861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27959546
• LogD (pH = 7.4): 1.072403
• Log P: 2.8205197
• Molar Refractivity: 102.7564 cm^3
• Polarizability: 40.17764 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -4.0
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5