2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 672561
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c12c(c3scc(c3)C#CCO)c(c(nc1CCN(C2)CCC)N)C#N
• Canonical SMILES: CCCN1CCc2c(C1)c(c1scc(c1)C#CCO)c(c(n2)N)C#N
• InChI: InChI=1S/C19H20N4OS/c1-2-6-23-7-5-16-15(11-23)18(14(10-20)19(21)22-16)17-9-13(12-25-17)4-3-8-24/h9,12,24H,2,5-8,11H2,1H3,(H2,21,22)
• InChIKey: CFHWNAASDQLYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33649603
• LogD (pH = 7.4): 1.4341587
• Log P: 2.3985078
• Molar Refractivity: 99.6576 cm^3
• Polarizability: 38.81303 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.0
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 5