2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide

• ChemBase ID: 696424
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(CNC(=O)C(O)CC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N(CCc1ccccn1)C)O
• InChI: InChI=1S/C18H24N4O2/c1-3-16(23)18(24)21-13-14-7-6-11-20-17(14)22(2)12-9-15-8-4-5-10-19-15/h4-8,10-11,16,23H,3,9,12-13H2,1-2H3,(H,21,24)
• InChIKey: JYXCIIGIRCVUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide
• IUPAC Traditional name: 2-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]butanamide
• Synonyms: 2-hydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5371196
• LogD (pH = 7.4): 1.471602
• Log P: 1.5020137
• Molar Refractivity: 93.9134 cm^3
• Polarizability: 35.74589 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -1.34
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 8