2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 736594
• Molecular Formular: C19H14N8O
• Molecular Mass: 370.36746
• Monoisotopic Mass: 370.12905711
• SMILES: c1(c2c3c(non3)ccc2)c2c(nc(c1C#N)N)CCN(c1ncccn1)C2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1non3)CN(CC2)c1ncccn1
• InChI: InChI=1S/C19H14N8O/c20-9-12-16(11-3-1-4-15-17(11)26-28-25-15)13-10-27(19-22-6-2-7-23-19)8-5-14(13)24-18(12)21/h1-4,6-7H,5,8,10H2,(H2,21,24)
• InChIKey: LCDBNAXEXFSGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(pyrimidin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(2-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.4209
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0283864
• LogD (pH = 7.4): 2.0319088
• Log P: 2.0319538
• Molar Refractivity: 104.2329 cm^3
• Polarizability: 39.66194 Å^3
• Polar Surface Area: 130.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.04
• LOG S: -4.76
• Polar Surface Area: 130.64 Å^2
• Rotatable Bonds: 2