4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase ID: 680098
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(NCC(O)C)ccn1
• Canonical SMILES: CC(CNc1ccnc(c1)C(=O)NCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C19H22N4O2/c1-13(24)11-22-15-7-9-20-18(10-15)19(25)21-8-6-14-12-23-17-5-3-2-4-16(14)17/h2-5,7,9-10,12-13,23-24H,6,8,11H2,1H3,(H,20,22)(H,21,25)
• InChIKey: LRWJUIGVKGVDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• Synonyms: 4-[(2-hydroxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506226
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4480509
• LogD (pH = 7.4): 1.5257908
• Log P: 1.5268875
• Molar Refractivity: 98.8632 cm^3
• Polarizability: 38.027016 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.0
• LOG S: -3.38
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 7