N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase ID: 769956
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C19H25N5O/c1-20-19-22-10-14(11-23-19)13-24(2)18(25)16-7-5-15(6-8-16)17-4-3-9-21-12-17/h5-8,10-11,17,21H,3-4,9,12-13H2,1-2H3,(H,20,22,23)
• InChIKey: DAHAWDRSBYCFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8131968
• LogD (pH = 7.4): -1.099336
• Log P: 1.4067838
• Molar Refractivity: 101.6905 cm^3
• Polarizability: 37.550274 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.14
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5