2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-tert-butylacetamide

• ChemBase ID: 363161
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c(cc(nc1)CCN)NCC(=O)NC(C)(C)C
• Canonical SMILES: NCCc1ncnc(c1)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C12H21N5O/c1-12(2,3)17-11(18)7-14-10-6-9(4-5-13)15-8-16-10/h6,8H,4-5,7,13H2,1-3H3,(H,17,18)(H,14,15,16)
• InChIKey: JIYIVONMMYURLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-tert-butylacetamide
• IUPAC Traditional name: 2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-tert-butylacetamide
• Synonyms: 2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-(tert-butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5072575
• LogD (pH = 7.4): -2.5984166
• Log P: -0.49009943
• Molar Refractivity: 72.4893 cm^3
• Polarizability: 27.070736 Å^3
• Polar Surface Area: 92.93 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: -0.56
• LOG S: -1.86
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6