2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

• ChemBase ID: 589951
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1c(nc(nc1C)N)C)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H26N6O/c1-10-13(11(2)20-16(18)19-10)8-15(24)23(6)9-12-7-14(22-21-12)17(3,4)5/h7H,8-9H2,1-6H3,(H,21,22)(H2,18,19,20)
• InChIKey: TVFKQJPGJRQCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylacetamide
• Synonyms: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1483392
• LogD (pH = 7.4): 1.3174037
• Log P: 1.3200585
• Molar Refractivity: 95.9463 cm^3
• Polarizability: 35.473366 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.5
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 5