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

• ChemBase ID: 690842
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncnc(c1)N)C
• Canonical SMILES: Nc1ncnc(c1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H19N5/c1-9-4-12(7-18-15-6-14(17)19-8-20-15)16-13(5-9)10(2)11(3)21-16/h4-6,8,21H,7H2,1-3H3,(H3,17,18,19,20)
• InChIKey: GHPHEXXHBHGWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.48541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3292137
• LogD (pH = 7.4): 2.6702693
• Log P: 2.932142
• Molar Refractivity: 89.1747 cm^3
• Polarizability: 32.754025 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.36
• LOG S: -3.27
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3