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

• ChemBase ID: 681847
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(noc(c1)C1CC1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1noc(c1)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-26(12-9-17-6-2-3-10-22-17)20-16(5-4-11-23-20)14-24-21(27)18-13-19(28-25-18)15-7-8-15/h2-6,10-11,13,15H,7-9,12,14H2,1H3,(H,24,27)
• InChIKey: WJHMZALSHMIBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.324488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4910288
• LogD (pH = 7.4): 2.4254644
• Log P: 2.4558759
• Molar Refractivity: 107.2769 cm^3
• Polarizability: 39.702343 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.06
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8