5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 782123
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1c(c(cnc1N)CC)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)[nH]cc2)N
• InChI: InChI=1S/C15H17N5/c1-2-11-9-19-15(16)20-14(11)18-8-10-3-4-12-5-6-17-13(12)7-10/h3-7,9,17H,2,8H2,1H3,(H3,16,18,19,20)
• InChIKey: MWZFDWGOGYHVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-(1H-indol-6-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.321798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4954089
• LogD (pH = 7.4): 2.5700207
• Log P: 2.7480564
• Molar Refractivity: 83.2173 cm^3
• Polarizability: 31.074255 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: 3.11
• LOG S: -2.87
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4