2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 666417
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(c(c(nc1CCN(C2)c1cc2c(OCO2)cc1)N)C#N)C1CNCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCNC1)CN(CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O2/c22-9-15-20(13-2-1-6-24-10-13)16-11-26(7-5-17(16)25-21(15)23)14-3-4-18-19(8-14)28-12-27-18/h3-4,8,13,24H,1-2,5-7,10-12H2,(H2,23,25)
• InChIKey: QIWLFIQQZIFLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.791307
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1303824
• LogD (pH = 7.4): -0.29113188
• Log P: 2.0856822
• Molar Refractivity: 107.5205 cm^3
• Polarizability: 40.246994 Å^3
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -4.02
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 2