N-(2-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase ID: 361738
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: n1c(nc(cc1OC(C)C)NCCNC(=O)C)N
• Canonical SMILES: CC(=O)NCCNc1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C11H19N5O2/c1-7(2)18-10-6-9(15-11(12)16-10)14-5-4-13-8(3)17/h6-7H,4-5H2,1-3H3,(H,13,17)(H3,12,14,15,16)
• InChIKey: LLKIKYVVKKXFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-{2-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]ethyl}acetamide
• Synonyms: N-{2-[(2-amino-6-isopropoxypyrimidin-4-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194188
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1750398
• LogD (pH = 7.4): 0.060779322
• Log P: 0.19886322
• Molar Refractivity: 71.2137 cm^3
• Polarizability: 25.64658 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.31
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6