N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 604876
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1nnc3n1CCCCC3)CCNC2
• InChI: InChI=1S/C18H24N6O/c1-12-15(14-6-7-19-9-13(14)10-20-12)11-21-18(25)17-23-22-16-5-3-2-4-8-24(16)17/h10,19H,2-9,11H2,1H3,(H,21,25)
• InChIKey: IGEWUOJHSJSQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9834375
• LogD (pH = 7.4): -1.4511231
• Log P: 0.045474667
• Molar Refractivity: 97.7208 cm^3
• Polarizability: 35.983498 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -1.7
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3