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

• ChemBase ID: 514492
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(c2c3c(non3)ccc2)c2c(nc(c1C#N)N)CCN(C(=O)C1CC1)C2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1non3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H16N6O2/c20-8-12-16(11-2-1-3-15-17(11)24-27-23-15)13-9-25(19(26)10-4-5-10)7-6-14(13)22-18(12)21/h1-3,10H,4-7,9H2,(H2,21,22)
• InChIKey: FVXXUEVPBGHXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.157473
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3920591
• LogD (pH = 7.4): 1.3922461
• Log P: 1.3922485
• Molar Refractivity: 98.7945 cm^3
• Polarizability: 38.63974 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -3.86
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 2