2-amino-4-(1-benzofuran-2-yl)-6-cyclopropanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 818209
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c(c3oc4c(c3)cccc4)c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(o1)cccc3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H18N4O2/c22-10-14-19(18-9-13-3-1-2-4-17(13)27-18)15-11-25(21(26)12-5-6-12)8-7-16(15)24-20(14)23/h1-4,9,12H,5-8,11H2,(H2,23,24)
• InChIKey: TZZSAOQWMQSXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.941338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1213086
• LogD (pH = 7.4): 2.1213498
• Log P: 2.1213503
• Molar Refractivity: 101.4363 cm^3
• Polarizability: 40.388874 Å^3
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.81
• Polar Surface Area: 96.15 Å^2
• Rotatable Bonds: 2