2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 423009
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(OCc2ncccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OCc1ccccn1)CNCC2
• InChI: InChI=1S/C21H19N5O/c22-11-17-20(18-12-24-9-7-19(18)26-21(17)23)14-4-3-6-16(10-14)27-13-15-5-1-2-8-25-15/h1-6,8,10,24H,7,9,12-13H2,(H2,23,26)
• InChIKey: LUKIEEIQTBLSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(pyridin-2-ylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(2-pyridinylmethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.51416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0308757
• LogD (pH = 7.4): 0.31438032
• Log P: 2.0830886
• Molar Refractivity: 104.1493 cm^3
• Polarizability: 40.824604 Å^3
• Polar Surface Area: 96.85 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: 1.95
• LOG S: -1.43
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 4