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

• ChemBase ID: 643193
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(NC(C)C)ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)NC(C)C)C
• InChI: InChI=1S/C20H27N5/c1-6-17-14(5)16-10-13(4)9-15(19(16)24-17)11-22-20-21-8-7-18(25-20)23-12(2)3/h7-10,12,24H,6,11H2,1-5H3,(H2,21,22,23,25)
• InChIKey: PUAFWCVULNMZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.346616
• LogD (pH = 7.4): 4.4227476
• Log P: 4.61408
• Molar Refractivity: 107.992 cm^3
• Polarizability: 40.140827 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.09
• LOG S: -5.15
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6