N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 663097
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-11-8-12(2)17-16(9-11)15(5)18(23-17)19(25)21-6-7-24-14(4)10-13(3)22-20(24)26/h8-10,23H,6-7H2,1-5H3,(H,21,25)
• InChIKey: WJLMTAJWVDUEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4704814
• LogD (pH = 7.4): 2.4704819
• Log P: 2.4704819
• Molar Refractivity: 104.4228 cm^3
• Polarizability: 39.35927 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.22
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4