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

• ChemBase ID: 410381
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(nc(c1)C)NC)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1cc(C)nc(n1)NC
• InChI: InChI=1S/C18H23N5/c1-5-15-12(3)14-9-13(6-7-16(14)22-15)10-20-17-8-11(2)21-18(19-4)23-17/h6-9,22H,5,10H2,1-4H3,(H2,19,20,21,23)
• InChIKey: KECNKEDSWFSGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.87393
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6331509
• LogD (pH = 7.4): 2.8115714
• Log P: 3.4586456
• Molar Refractivity: 98.3749 cm^3
• Polarizability: 36.448387 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: 2.96
• LOG S: -3.98
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5