6-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 845266
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: n1n(cc(n1)CCCC)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8/c1-2-3-4-12-9-24(22-21-12)13-5-7-23(8-6-13)16-14-15(18-10-17-14)19-11-20-16/h9-11,13H,2-8H2,1H3,(H,17,18,19,20)
• InChIKey: LGOKYTATQVCDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(4-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8719473
• LogD (pH = 7.4): 1.9790397
• Log P: 1.9838672
• Molar Refractivity: 103.5293 cm^3
• Polarizability: 34.565166 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.23
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 5