3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 544917
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1CC(c2ncncc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-9-17-18(25(3)20(28)24(17)2)10-16(13)23-19(27)26-8-4-5-14(11-26)15-6-7-21-12-22-15/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,23,27)
• InChIKey: RKUXFMMREGNBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 3-pyrimidin-4-yl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.395835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7337891
• LogD (pH = 7.4): 1.7338152
• Log P: 1.7338159
• Molar Refractivity: 107.4989 cm^3
• Polarizability: 39.685696 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.79
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 2