N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 554081
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OC)C1CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H27N3O3/c1-22-19-13-15(11-12-23-19)21(25)24(17-8-4-5-9-17)14-16-7-6-10-18(26-2)20(16)27-3/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3,(H,22,23)
• InChIKey: VHBVRNKTADLNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-cyclopentyl-N-(2,3-dimethoxybenzyl)-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.798353
• LogD (pH = 7.4): 2.8834252
• Log P: 2.884634
• Molar Refractivity: 107.2324 cm^3
• Polarizability: 40.19439 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.35
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7