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

• ChemBase ID: 826252
• Molecular Formular: C20H17N5
• Molecular Mass: 327.38248
• Monoisotopic Mass: 327.14839557
• SMILES: c1(c(nc2c(c1c1ccc(c3ncccc3)cc1)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)c1ccccn1)CNCC2
• InChI: InChI=1S/C20H17N5/c21-11-15-19(16-12-23-10-8-18(16)25-20(15)22)14-6-4-13(5-7-14)17-3-1-2-9-24-17/h1-7,9,23H,8,10,12H2,(H2,22,25)
• InChIKey: HQILAILCFIUQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.520456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6700767
• LogD (pH = 7.4): 0.6976414
• Log P: 2.4678905
• Molar Refractivity: 98.3599 cm^3
• Polarizability: 39.756527 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -2.83
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 2