5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide

• ChemBase ID: 519108
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCc1c(C)ncc3c1CCNC3)c(n2C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-18(16-6-7-22-9-14(16)10-23-12)11-24-21(27)20-13(2)25(3)19-5-4-15(26)8-17(19)20/h4-5,8,10,22,26H,6-7,9,11H2,1-3H3,(H,24,27)
• InChIKey: JPCPIHBZPWMIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]indole-3-carboxamide
• Synonyms: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.595126
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5233259
• LogD (pH = 7.4): 0.009831812
• Log P: 1.1420338
• Molar Refractivity: 106.7517 cm^3
• Polarizability: 41.037502 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -0.96
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3