N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 455639
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: C1(=O)N(c2c(C(=O)NCc3cc4c(c([nH]c4cc3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O3/c1-13-14(2)24-18-8-7-15(11-17(13)18)12-23-21(28)16-5-3-4-6-19(16)26-10-9-20(27)25-22(26)29/h3-8,11,24H,9-10,12H2,1-2H3,(H,23,28)(H,25,27,29)
• InChIKey: YDNCPXUPRFKFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123746
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.27896
• LogD (pH = 7.4): 2.27888
• Log P: 2.278961
• Molar Refractivity: 110.2849 cm^3
• Polarizability: 42.358612 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.05
• LOG S: -2.94
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4