N-tert-butyl-2-{[4-(ethylamino)pyrimidin-2-yl]amino}acetamide

• ChemBase ID: 488104
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c(nccc1NCC)NCC(=O)NC(C)(C)C
• Canonical SMILES: CCNc1ccnc(n1)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C12H21N5O/c1-5-13-9-6-7-14-11(16-9)15-8-10(18)17-12(2,3)4/h6-7H,5,8H2,1-4H3,(H,17,18)(H2,13,14,15,16)
• InChIKey: NLPNTHBBHXTTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{[4-(ethylamino)pyrimidin-2-yl]amino}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{[4-(ethylamino)pyrimidin-2-yl]amino}acetamide
• Synonyms: N-(tert-butyl)-2-{[4-(ethylamino)pyrimidin-2-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984598
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.686059
• LogD (pH = 7.4): 0.38935655
• Log P: 0.5740196
• Molar Refractivity: 74.7271 cm^3
• Polarizability: 26.76888 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.97
• LOG S: -2.72
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6