4-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]morpholine-2-carboxamide

• ChemBase ID: 611107
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: n1c(N2CC(C(=O)N)OCC2)cc(nc1N)C(C)C
• Canonical SMILES: NC(=O)C1OCCN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C12H19N5O2/c1-7(2)8-5-10(16-12(14)15-8)17-3-4-19-9(6-17)11(13)18/h5,7,9H,3-4,6H2,1-2H3,(H2,13,18)(H2,14,15,16)
• InChIKey: NDVCMNYHLUOKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]morpholine-2-carboxamide
• IUPAC Traditional name: 4-(2-amino-6-isopropylpyrimidin-4-yl)morpholine-2-carboxamide
• Synonyms: 4-(2-amino-6-isopropylpyrimidin-4-yl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0925177
• LogD (pH = 7.4): 0.20578252
• Log P: 0.64148575
• Molar Refractivity: 72.6303 cm^3
• Polarizability: 26.699821 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.41
• LOG S: -2.06
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 3