N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 582781
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18N4O3/c1-10(11-4-5-13-12(8-11)6-7-18-13)19-16(23)14-9-15(22)21(3)17(24)20(14)2/h4-10,18H,1-3H3,(H,19,23)
• InChIKey: GKYXUUXDLSXTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(1H-indol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8762311
• LogD (pH = 7.4): 0.8762312
• Log P: 0.8762312
• Molar Refractivity: 89.9048 cm^3
• Polarizability: 34.756397 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.81
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 3