N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase ID: 629729
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N(c1nc(cc(c1)C)C)C(=O)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-24(18-12-27-13-19(18)25)11-16-5-7-17(8-6-16)21(26)23-20-10-14(2)9-15(3)22-20/h5-10,18-19,25H,4,11-13H2,1-3H3,(H,22,23,26)/t18-,19-/m0/s1
• InChIKey: CQAILOKIVWTRGK-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC Traditional name: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• Synonyms: N-(4,6-dimethylpyridin-2-yl)-4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07285477
• LogD (pH = 7.4): 1.8619661
• Log P: 2.5958438
• Molar Refractivity: 107.3793 cm^3
• Polarizability: 40.564793 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -4.49
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6