N,N,3-trimethyl-2-{[4-(propan-2-yl)pyrimidin-2-yl]amino}butanamide

• ChemBase ID: 691297
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: C(=O)(C(Nc1nc(ccn1)C(C)C)C(C)C)N(C)C
• Canonical SMILES: CC(C(C(=O)N(C)C)Nc1nccc(n1)C(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)11-7-8-15-14(16-11)17-12(10(3)4)13(19)18(5)6/h7-10,12H,1-6H3,(H,15,16,17)
• InChIKey: ROILMYZUXWEVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-2-{[4-(propan-2-yl)pyrimidin-2-yl]amino}butanamide
• IUPAC Traditional name: 2-[(4-isopropylpyrimidin-2-yl)amino]-N,N,3-trimethylbutanamide
• Synonyms: N~2~-(4-isopropylpyrimidin-2-yl)-N~1~,N~1~-dimethylvalinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.09
• Polar Surface Area: 58.12 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.106249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1383533
• LogD (pH = 7.4): 2.150675
• Log P: 2.150844
• Molar Refractivity: 77.8447 cm^3
• Polarizability: 29.22396 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5