2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 502014
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O2S/c1-24-17-16(8-4-10-20-17)18(22)21(13-15-7-5-11-23-15)12-14-6-2-3-9-19-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3
• InChIKey: DJINDOCNFGRNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-(methylthio)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2651563
• LogD (pH = 7.4): 2.2828712
• Log P: 2.283102
• Molar Refractivity: 96.0335 cm^3
• Polarizability: 36.876957 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.18
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6