N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 497580
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H20N4O2/c1-12-10-13(2)22(18(24)20-12)9-7-19-17(23)15-5-4-14-6-8-21(3)16(14)11-15/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,23)
• InChIKey: ZTANSRINBRLAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-methylindole-6-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-methyl-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2338927
• Molar Refractivity: 94.3184 cm^3
• Polarizability: 35.822357 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.970466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2338922
• LogD (pH = 7.4): 1.2338927

供应商提供(Chembridge)

• Log P: 0.86
• LOG S: -2.3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1