N2-[2-(dimethylamino)-1-phenylethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 728464
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1c(c(cnc1NC(CN(C)C)c1ccccc1)C)N(C)C
• Canonical SMILES: CN(CC(c1ccccc1)Nc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C17H25N5/c1-13-11-18-17(20-16(13)22(4)5)19-15(12-21(2)3)14-9-7-6-8-10-14/h6-11,15H,12H2,1-5H3,(H,18,19,20)
• InChIKey: IYTHGAABZJPDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(dimethylamino)-1-phenylethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[2-(dimethylamino)-1-phenylethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-(dimethylamino)-1-phenylethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3176985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12230604
• LogD (pH = 7.4): 2.0546193
• Log P: 3.220107
• Molar Refractivity: 94.9473 cm^3
• Polarizability: 34.755497 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -3.25
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6