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

• ChemBase ID: 422199
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(CNC(=O)C(O)(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(O)(C)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,24)17(23)21-13-14-7-6-11-20-16(14)22(3)12-9-15-8-4-5-10-19-15/h4-8,10-11,24H,9,12-13H2,1-3H3,(H,21,23)
• InChIKey: KCIFNSXHFLXHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44736385
• LogD (pH = 7.4): 1.3818456
• Log P: 1.4122572
• Molar Refractivity: 94.1027 cm^3
• Polarizability: 35.74589 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -1.18
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7