6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 639644
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O3/c1-19(2,3)16-12-15(20-18(25)21-16)17(24)22(4)13-14-6-8-23(9-7-14)10-11-26-5/h12,14H,6-11,13H2,1-5H3,(H,20,21,25)
• InChIKey: XRRMHKWYMIDUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9671301
• LogD (pH = 7.4): -0.31453127
• Log P: 0.46475947
• Molar Refractivity: 103.4912 cm^3
• Polarizability: 39.401424 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -2.57
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7