N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 612707
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1nc2c(n1CCCNc1c(c(ncn1)C)C)cccc2
• Canonical SMILES: Cc1ncnc(c1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H18N6/c1-11-12(2)17-10-18-15(11)16-8-5-9-21-14-7-4-3-6-13(14)19-20-21/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: QPNDSXHDRZNGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5235759
• LogD (pH = 7.4): 2.060968
• Log P: 2.0751557
• Molar Refractivity: 95.0328 cm^3
• Polarizability: 31.684546 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -2.93
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5