N4-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

• ChemBase ID: 400458
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1ncnc(c1)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2ncnc(c2)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-13-8-16(11-23-19-10-18(22)24-12-25-19)21-17(9-13)14(2)20(26-21)15-6-4-3-5-7-15/h3-10,12,26H,11H2,1-2H3,(H3,22,23,24,25)
• InChIKey: VJFNUEOFNKWRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.053225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.696879
• LogD (pH = 7.4): 4.0379343
• Log P: 4.299807
• Molar Refractivity: 109.0387 cm^3
• Polarizability: 42.02343 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: 3.81
• LOG S: -4.96
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4