2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 657749
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)C(C)C)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(nc1C)C)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-10(2)18(25)24-6-5-15-14(9-24)16(12(7-19)17(20)21-15)13-8-23(4)22-11(13)3/h8,10H,5-6,9H2,1-4H3,(H2,20,21)
• InChIKey: OJHHVLICJKHZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1,3-dimethylpyrazol-4-yl)-6-(2-methylpropanoyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-isobutyryl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.140526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.064493
• LogD (pH = 7.4): 1.0651733
• Log P: 1.0651819
• Molar Refractivity: 108.0148 cm^3
• Polarizability: 37.05286 Å^3
• Polar Surface Area: 100.83 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: 1.71
• LOG S: -3.39
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 2