N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 579063
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)12-5-11(18-21-12)13(20)19(4)8-10-6-16-14(15-3)17-7-10/h5-7,9H,8H2,1-4H3,(H,15,16,17)
• InChIKey: QXUOKNHSAQFUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.03

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.555765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0595582
• LogD (pH = 7.4): 1.0611964
• Log P: 1.0612174
• Molar Refractivity: 81.5618 cm^3
• Polarizability: 29.123016 Å^3
• Polar Surface Area: 84.15 Å^2