6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase ID: 696637
• Molecular Formular: C20H30N8O
• Molecular Mass: 398.5052
• Monoisotopic Mass: 398.25425762
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C20H30N8O/c21-20-24-17-16(22-13-23-17)18(25-20)26-10-5-15(6-11-26)28-9-3-4-14(12-28)19(29)27-7-1-2-8-27/h13-15H,1-12H2,(H3,21,22,23,24,25)
• InChIKey: ZABASBOHRVRMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-9H-purin-2-amine
• Synonyms: 6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97282
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8491404
• LogD (pH = 7.4): -1.6395003
• Log P: 0.01099259
• Molar Refractivity: 113.8095 cm^3
• Polarizability: 42.658436 Å^3
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.63
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 3