2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 568797
• Molecular Formular: C15H21N9
• Molecular Mass: 327.38754
• Monoisotopic Mass: 327.19199172
• SMILES: c1(nnn(c1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2)(N)C
• InChI: InChI=1S/C15H21N9/c1-15(2,16)11-7-24(22-21-11)10-3-5-23(6-4-10)14-12-13(18-8-17-12)19-9-20-14/h7-10H,3-6,16H2,1-2H3,(H,17,18,19,20)
• InChIKey: GCKJNEJVMCQZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: (1-methyl-1-{1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872727
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4590726
• LogD (pH = 7.4): -0.8722309
• Log P: 0.2319136
• Molar Refractivity: 102.2673 cm^3
• Polarizability: 34.328705 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -1.67
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 3