5-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 393120
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-8-15(20)5-6-16(12)17(25)13-4-3-7-24(11-13)18(26)14-9-22-19(21-2)23-10-14/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,21,22,23)
• InChIKey: OUZWDFHSTXOAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: (4-chloro-2-methylphenyl)(1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5999215
• LogD (pH = 7.4): 2.600014
• Log P: 2.6000152
• Molar Refractivity: 103.6249 cm^3
• Polarizability: 37.992794 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4