4-(1H-indol-5-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase ID: 673947
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(nc(c(c(n1)C)C)c1cc2c([nH]cc2)cc1)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)c1ccc2c(c1)cc[nH]2)N(C)C
• InChI: InChI=1S/C16H18N4/c1-10-11(2)18-16(20(3)4)19-15(10)13-5-6-14-12(9-13)7-8-17-14/h5-9,17H,1-4H3
• InChIKey: YSJXQKXUQBXVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-5-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC Traditional name: 4-(1H-indol-5-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• Synonyms: 4-(1H-indol-5-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.113232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.588448
• LogD (pH = 7.4): 3.6128738
• Log P: 3.6131945
• Molar Refractivity: 82.5803 cm^3
• Polarizability: 33.150337 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -3.99
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2