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

• ChemBase ID: 784505
• Molecular Formular: C15H22N10
• Molecular Mass: 342.40218
• Monoisotopic Mass: 342.20289075
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)C(N)(C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H22N10/c1-15(2,17)10-7-25(23-22-10)9-3-5-24(6-4-9)13-11-12(19-8-18-11)20-14(16)21-13/h7-9H,3-6,17H2,1-2H3,(H3,16,18,19,20,21)
• InChIKey: RWBCUYPKZUAMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.74925
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.4976275
• LogD (pH = 7.4): -1.0194787
• Log P: 0.06642798
• Molar Refractivity: 106.9137 cm^3
• Polarizability: 35.47429 Å^3
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.19
• LOG S: -1.84
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 7