N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 864149
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25N7/c1-5-16-19-10-12-25(16)11-6-8-20-18-21-9-7-15(22-18)17-13(2)23-24(4)14(17)3/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,22)
• InChIKey: KUMSQGGAEVBWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78563386
• LogD (pH = 7.4): 1.5855843
• Log P: 1.7836541
• Molar Refractivity: 112.1444 cm^3
• Polarizability: 38.1863 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.21
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7