N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 633515
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H22N4O/c1-15-24-12-10-21(25-15)16-5-4-6-18(13-16)26-22(27)20-8-3-2-7-19(20)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14H2,1H3,(H,26,27)
• InChIKey: USAFQWNOCSERFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[3-(2-methyl-4-pyrimidinyl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.009242327
• LogD (pH = 7.4): 0.45883566
• Log P: 3.369838
• Molar Refractivity: 108.3874 cm^3
• Polarizability: 41.98847 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.27
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4