6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 789858
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)C(=O)c2nccn2C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H18N8O/c1-22-6-4-17-14(22)11(24)9-3-2-5-23(7-9)13-10-12(19-8-18-10)20-15(16)21-13/h4,6,8-9H,2-3,5,7H2,1H3,(H3,16,18,19,20,21)
• InChIKey: CXDJUATZOALNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: [1-(2-amino-9H-purin-6-yl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598937
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.70499253
• LogD (pH = 7.4): 0.71870106
• Log P: 0.72182524
• Molar Refractivity: 90.3476 cm^3
• Polarizability: 33.068554 Å^3
• Polar Surface Area: 118.61 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: 0.67
• LOG S: -2.15
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 3