N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 746567
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-16-11-19(12-17(2)23-16)20(26)25(14-18-5-3-6-21-13-18)9-4-8-24-10-7-22-15-24/h3,5-7,10-13,15H,4,8-9,14H2,1-2H3
• InChIKey: BHMQSOSYYIXSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11314037
• LogD (pH = 7.4): 0.71933544
• Log P: 0.7899935
• Molar Refractivity: 101.2175 cm^3
• Polarizability: 38.25853 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -0.86
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7