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

• ChemBase ID: 530249
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: n1c(cc(nc1C)C(C)C)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C12H20N4O/c1-8(2)11-7-12(16-9(3)15-11)14-6-5-13-10(4)17/h7-8H,5-6H2,1-4H3,(H,13,17)(H,14,15,16)
• InChIKey: FLMLIOZWDMAYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.076953694
• LogD (pH = 7.4): 1.1089293
• Log P: 1.2024274
• Molar Refractivity: 69.0405 cm^3
• Polarizability: 25.466862 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.31
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5