3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 696963
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: C1(ON=C(C1)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H19N5O3/c1-10-6-12(22-18-10)14(20)15-8-11-7-13(17-9-16-11)19-2-4-21-5-3-19/h7,9,12H,2-6,8H2,1H3,(H,15,20)
• InChIKey: YIRLWMFHLRLZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.658991
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.12154718
• LogD (pH = 7.4): -0.09517716
• Log P: -0.09482929
• Molar Refractivity: 79.7592 cm^3
• Polarizability: 30.040665 Å^3
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.17
• LOG S: -1.74
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 4