6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 792182
• Molecular Formular: C24H28N6O2S
• Molecular Mass: 464.58312
• Monoisotopic Mass: 464.19944517
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C24H28N6O2S/c1-17-22(33-27-26-17)24(32)29-12-7-21-19(16-29)15-20(18-5-8-25-9-6-18)23(31)30(21)14-13-28-10-3-2-4-11-28/h5-6,8-9,15H,2-4,7,10-14,16H2,1H3
• InChIKey: DZKBHRAQHNCSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7728031
• LogD (pH = 7.4): 0.015554237
• Log P: 0.8986162
• Molar Refractivity: 130.764 cm^3
• Polarizability: 48.348164 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -3.02
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5