2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide

• ChemBase ID: 405672
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2c(NC(=O)C(C)(C)C)nccc2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19(27)24-18-15(6-4-8-21-18)12-25-9-5-7-14(11-25)16-10-17(26)23-13-22-16/h4,6,8,10,13-14H,5,7,9,11-12H2,1-3H3,(H,21,24,27)(H,22,23,26)
• InChIKey: LVPFGBNPGQUOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(3-{[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(3-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}pyridin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.447753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5990544
• LogD (pH = 7.4): 1.1693097
• Log P: 1.78368
• Molar Refractivity: 107.4346 cm^3
• Polarizability: 40.016937 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.4
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5