6-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 555489
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1c(n(c2c1cccc2)C)CCCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N5/c1-3-13-11-16(20-12-19-13)18-10-6-9-17-21-14-7-4-5-8-15(14)22(17)2/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: UOOJCXKXMNRCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6458066
• LogD (pH = 7.4): 2.750708
• Log P: 2.782125
• Molar Refractivity: 89.6492 cm^3
• Polarizability: 34.4153 Å^3
• Polar Surface Area: 55.63 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: 3.64
• LOG S: -4.46
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6