2-amino-6-cyclopropanecarbonyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 473915
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C(=O)C2CC2)C3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1c(C#N)c(N)nc2c1CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-3-7-26-12(2)15(10-23-26)18-14(9-21)19(22)24-17-6-8-25(11-16(17)18)20(27)13-4-5-13/h10,13H,3-8,11H2,1-2H3,(H2,22,24)
• InChIKey: VOKSWSGBFXOLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.14971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5485986
• LogD (pH = 7.4): 1.5489727
• Log P: 1.5489775
• Molar Refractivity: 116.0434 cm^3
• Polarizability: 40.007534 Å^3
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.06
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 4