N4-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 589086
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(nc(c1)C)NC)C
• Canonical SMILES: CNc1nc(NCc2cc(C)cc3c2[nH]c(c3C)CC)cc(n1)C
• InChI: InChI=1S/C19H25N5/c1-6-16-13(4)15-8-11(2)7-14(18(15)23-16)10-21-17-9-12(3)22-19(20-5)24-17/h7-9,23H,6,10H2,1-5H3,(H2,20,21,22,24)
• InChIKey: QEZNVBQAXZWCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N2,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~2~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.85879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.14672
• LogD (pH = 7.4): 3.3254728
• Log P: 3.972067
• Molar Refractivity: 103.4161 cm^3
• Polarizability: 38.21442 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.42
• LOG S: -4.48
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5