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

• ChemBase ID: 366404
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22N4O2/c1-12-17(16-5-6-21-9-14(16)10-22-12)11-23-20(25)19-8-13-7-15(26-2)3-4-18(13)24-19/h3-4,7-8,10,21,24H,5-6,9,11H2,1-2H3,(H,23,25)
• InChIKey: DJOVPCXTJCNOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8837805
• LogD (pH = 7.4): -0.35153955
• Log P: 1.1450622
• Molar Refractivity: 101.0651 cm^3
• Polarizability: 39.42853 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.96
• LOG S: -2.13
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4