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

• ChemBase ID: 790195
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(cc(n1)C)NC)C)CC
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)CC)nc(c1)C
• InChI: InChI=1S/C18H23N5/c1-5-15-12(3)14-9-13(6-7-16(14)22-15)10-20-18-21-11(2)8-17(19-4)23-18/h6-9,22H,5,10H2,1-4H3,(H2,19,20,21,23)
• InChIKey: JHKBQRWRRLFCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974451
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6370918
• LogD (pH = 7.4): 2.8241932
• Log P: 3.4586456
• Molar Refractivity: 98.3749 cm^3
• Polarizability: 36.448395 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: 3.21
• LOG S: -4.2
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5