N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 605989
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(c2c(CC1)cccc2)CCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-19-17-13-15(7-10-20-17)18(23)21-9-4-11-22-12-8-14-5-2-3-6-16(14)22/h2-3,5-7,10,13H,4,8-9,11-12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: HCXALPZFXSYWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7515675
• LogD (pH = 7.4): 1.904577
• Log P: 1.9067384
• Molar Refractivity: 95.0761 cm^3
• Polarizability: 34.37801 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.58
• LOG S: -3.67
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6