3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 778609
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(ON=C(C1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-12-17(26-23-14)19(25)22-13-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,17H,8,11-13H2,1-2H3,(H,22,25)
• InChIKey: ULLSSJYYOQCXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6017503
• LogD (pH = 7.4): 1.5428265
• Log P: 1.5733225
• Molar Refractivity: 99.0186 cm^3
• Polarizability: 37.66569 Å^3
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.53
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 7