N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 756019
• Molecular Formular: C16H23N9
• Molecular Mass: 341.41412
• Monoisotopic Mass: 341.20764178
• SMILES: c12c(N3CCC(NC(c4ncnn4CC)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCn1ncnc1C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H23N9/c1-3-25-15(21-10-22-25)11(2)23-12-4-6-24(7-5-12)16-13-14(18-8-17-13)19-9-20-16/h8-12,23H,3-7H2,1-2H3,(H,17,18,19,20)
• InChIKey: QDDQGTNLGBDCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844283
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.838905
• LogD (pH = 7.4): -0.024429584
• Log P: 0.51426744
• Molar Refractivity: 107.7435 cm^3
• Polarizability: 36.16212 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -1.44
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5