4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase ID: 794032
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1cc(N[C@@H](C(=O)N)C)ccn1)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nccc(c1)N[C@@H](C(=O)N)C
• InChI: InChI=1S/C17H20N4O3/c1-11(16(18)22)21-13-7-8-19-14(9-13)17(23)20-10-12-5-3-4-6-15(12)24-2/h3-9,11H,10H2,1-2H3,(H2,18,22)(H,19,21)(H,20,23)/t11-/m1/s1
• InChIKey: FEHBXKUCCGYIFX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• Synonyms: 4-{[(1R)-2-amino-1-methyl-2-oxoethyl]amino}-N-(2-methoxybenzyl)-2-pyridinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42883122
• LogD (pH = 7.4): 0.49421716
• Log P: 0.495125
• Molar Refractivity: 91.1745 cm^3
• Polarizability: 34.11009 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -3.14
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7