N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 499515
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(cc(n1)C)NC)C)C
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc(c1)C
• InChI: InChI=1S/C17H21N5/c1-10-7-16(18-4)22-17(20-10)19-9-13-5-6-15-14(8-13)11(2)12(3)21-15/h5-8,21H,9H2,1-4H3,(H2,18,19,20,22)
• InChIKey: PPGDPTZJEJVGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1145694
• LogD (pH = 7.4): 2.301671
• Log P: 2.9361234
• Molar Refractivity: 93.8509 cm^3
• Polarizability: 34.60301 Å^3
• Polar Surface Area: 65.63 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: 2.68
• LOG S: -3.64
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4