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

• ChemBase ID: 452716
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C(=O)C1CC1)C2)c1c2c(nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1cccn3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H19N5O/c23-11-16-20(15-3-1-5-18-14(15)4-2-9-25-18)17-12-27(22(28)13-6-7-13)10-8-19(17)26-21(16)24/h1-5,9,13H,6-8,10,12H2,(H2,24,26)
• InChIKey: SNGSBDPDDWEKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.229784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1731133
• LogD (pH = 7.4): 2.1995323
• Log P: 2.1998804
• Molar Refractivity: 106.639 cm^3
• Polarizability: 42.640697 Å^3
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.26
• Polar Surface Area: 95.9 Å^2
• Rotatable Bonds: 2