N2-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 855414
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(c(cn1)C)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2ncc(c(n2)N)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-13-9-17(12-25-22-24-11-14(2)21(23)27-22)20-18(10-13)15(3)19(26-20)16-7-5-4-6-8-16/h4-11,26H,12H2,1-3H3,(H3,23,24,25,27)
• InChIKey: VQYIYURRTGBBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6617253
• LogD (pH = 7.4): 4.733073
• Log P: 4.897557
• Molar Refractivity: 113.7124 cm^3
• Polarizability: 43.793552 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.92
• LOG S: -5.15
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4