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

• ChemBase ID: 501392
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1ncnc(c1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncnc(c1)N)C
• InChI: InChI=1S/C17H21N5/c1-4-14-11(3)13-6-10(2)5-12(17(13)22-14)8-19-16-7-15(18)20-9-21-16/h5-7,9,22H,4,8H2,1-3H3,(H3,18,19,20,21)
• InChIKey: NFPZPIVZSNHXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.366505
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8517362
• LogD (pH = 7.4): 3.1927917
• Log P: 3.4546642
• Molar Refractivity: 93.6987 cm^3
• Polarizability: 34.599277 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: 2.9
• LOG S: -3.83
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4