N-[3-(1H-imidazol-1-yl)propyl]-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 545049
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c25-19(13-18-3-1-6-21-14-18)24(15-17-4-7-20-8-5-17)11-2-10-23-12-9-22-16-23/h1,3-9,12,14,16H,2,10-11,13,15H2
• InChIKey: UJQBBTGYFXBFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21605508
• LogD (pH = 7.4): 0.43598688
• Log P: 0.5074185
• Molar Refractivity: 96.0859 cm^3
• Polarizability: 36.78367 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -1.72
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8