N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}acetamide

• ChemBase ID: 823138
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCC(=O)Nc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N6O2/c1-11-9-12(2)23(17(25)19-11)8-7-18-10-15(24)22-16-20-13-5-3-4-6-14(13)21-16/h3-6,9,18H,7-8,10H2,1-2H3,(H2,20,21,22,24)
• InChIKey: PJQZKHCCUOYHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.567784
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6776489
• LogD (pH = 7.4): 0.021925353
• Log P: 0.4211675
• Molar Refractivity: 95.7412 cm^3
• Polarizability: 36.754185 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -2.69
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 6