N-[2-(1H-indol-1-yl)ethyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 721061
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(c(nc(nc1)C)N(CCn1ccc2c1cccc2)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(CCn1ccc2c1cccc2)C)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O2S/c1-13-18-12-16(24(3,22)23)17(19-13)20(2)10-11-21-9-8-14-6-4-5-7-15(14)21/h4-9,12H,10-11H2,1-3H3
• InChIKey: FBCTVOHGGRUXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.545395
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3893974
• LogD (pH = 7.4): 2.3896413
• Log P: 2.3896444
• Molar Refractivity: 96.1646 cm^3
• Polarizability: 37.660957 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -4.53
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5