N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 749152
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nc(nc(n1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)N)N(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H25N7O/c1-10-6-11(2)17-14(7-10)13(12(3)22-17)8-16(27)21-9-15-23-18(20)25-19(24-15)26(4)5/h6-7,22H,8-9H2,1-5H3,(H,21,27)(H2,20,23,24,25)
• InChIKey: BOXSLYOVTCHEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231394
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9960754
• LogD (pH = 7.4): 3.0333886
• Log P: 3.0338864
• Molar Refractivity: 110.011 cm^3
• Polarizability: 40.420776 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 5