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

• ChemBase ID: 651804
• Molecular Formular: C16H23N9
• Molecular Mass: 341.41412
• Monoisotopic Mass: 341.20764178
• SMILES: c1(nnn(c1)CC1CCN(c2c3c([nH]cn3)ncn2)CC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2)(N)C
• InChI: InChI=1S/C16H23N9/c1-16(2,17)12-8-25(23-22-12)7-11-3-5-24(6-4-11)15-13-14(19-9-18-13)20-10-21-15/h8-11H,3-7,17H2,1-2H3,(H,18,19,20,21)
• InChIKey: UZYLRNBDPJVVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872946
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9995971
• LogD (pH = 7.4): -0.4139548
• Log P: 0.6916533
• Molar Refractivity: 107.0853 cm^3
• Polarizability: 36.16579 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -0.99
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 4