N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 516514
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(ccn1)NCC)C)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H21N5/c1-4-18-16-7-8-19-17(22-16)20-10-13-5-6-15-14(9-13)11(2)12(3)21-15/h5-9,21H,4,10H2,1-3H3,(H2,18,19,20,22)
• InChIKey: YUDHISQSYSJQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8849149
• LogD (pH = 7.4): 2.961245
• Log P: 3.161561
• Molar Refractivity: 94.008 cm^3
• Polarizability: 34.683327 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: 2.75
• LOG S: -3.7
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5