2-amino-4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 727707
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)OC)CC=C)C#N
• Canonical SMILES: C=CCc1cc(ccc1OC)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C19H20N4O/c1-3-4-12-9-13(5-6-17(12)24-2)18-14(10-20)19(21)23-16-7-8-22-11-15(16)18/h3,5-6,9,22H,1,4,7-8,11H2,2H3,(H2,21,23)
• InChIKey: RSXQOBDQDAIIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 4-(3-allyl-4-methoxyphenyl)-2-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5145589
• LogD (pH = 7.4): 0.8183808
• Log P: 2.5933867
• Molar Refractivity: 96.5031 cm^3
• Polarizability: 37.422092 Å^3
• Polar Surface Area: 83.96 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: 2.85
• LOG S: -3.23
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4