2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide

• ChemBase ID: 442973
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: n1c(nc(c(c1)C)CC)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCc1nc(NCCNC(=O)c2ccccc2Cl)ncc1C
• InChI: InChI=1S/C16H19ClN4O/c1-3-14-11(2)10-20-16(21-14)19-9-8-18-15(22)12-6-4-5-7-13(12)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: PXKZYVSWGHUFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide
• Synonyms: 2-chloro-N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.013456
• LogD (pH = 7.4): 3.026539
• Log P: 3.0267088
• Molar Refractivity: 89.9906 cm^3
• Polarizability: 33.056103 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: 2.79
• LOG S: -4.53
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6