2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 378281
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(c3n[nH]c(c3)C(C)(C)C)c(c(nc1CCN(C2)C(=O)CCC)N)C#N
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1n[nH]c(c1)C(C)(C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C20H26N6O/c1-5-6-17(27)26-8-7-14-13(11-26)18(12(10-21)19(22)23-14)15-9-16(25-24-15)20(2,3)4/h9H,5-8,11H2,1-4H3,(H2,22,23)(H,24,25)
• InChIKey: QKJHBCRVFWDUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-butanoyl-4-(5-tert-butyl-1H-pyrazol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-tert-butyl-1H-pyrazol-3-yl)-6-butyryl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5624428
• LogD (pH = 7.4): 2.5626235
• Log P: 2.562626
• Molar Refractivity: 106.4052 cm^3
• Polarizability: 40.81784 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -4.89
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 4