N-butyl-3-[4-(methylamino)pyrimidin-2-yl]benzamide

• ChemBase ID: 550052
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c(c2cc(C(=O)NCCCC)ccc2)nccc1NC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1nccc(n1)NC
• InChI: InChI=1S/C16H20N4O/c1-3-4-9-19-16(21)13-7-5-6-12(11-13)15-18-10-8-14(17-2)20-15/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,21)(H,17,18,20)
• InChIKey: MMAULAIWTUYPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[4-(methylamino)pyrimidin-2-yl]benzamide
• IUPAC Traditional name: N-butyl-3-[4-(methylamino)pyrimidin-2-yl]benzamide
• Synonyms: N-butyl-3-[4-(methylamino)pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5386221
• LogD (pH = 7.4): 2.8515513
• Log P: 2.8575418
• Molar Refractivity: 96.4894 cm^3
• Polarizability: 31.988876 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.15
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6