4-(1,2-oxazinane-2-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 662271
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: C(=O)(c1nc(nc(c1)C(C)C)N)N1OCCCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCCO1)C(C)C
• InChI: InChI=1S/C12H18N4O2/c1-8(2)9-7-10(15-12(13)14-9)11(17)16-5-3-4-6-18-16/h7-8H,3-6H2,1-2H3,(H2,13,14,15)
• InChIKey: IULQTXRWKMDLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-oxazinane-2-carbonyl)-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-(1,2-oxazinane-2-carbonyl)pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-(1,2-oxazinan-2-ylcarbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.074074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5150521
• LogD (pH = 7.4): 1.5152287
• Log P: 1.515231
• Molar Refractivity: 68.5526 cm^3
• Polarizability: 25.343193 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.93
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 1