6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 584362
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nc3c([nH]2)cccc3C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H20N8/c1-10-4-2-6-12-13(10)23-15(22-12)11-5-3-7-26(8-11)17-14-16(21-9-20-14)24-18(19)25-17/h2,4,6,9,11H,3,5,7-8H2,1H3,(H,22,23)(H3,19,20,21,24,25)
• InChIKey: YJKCRHMXZBMJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: 6-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746687
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8861705
• LogD (pH = 7.4): 2.537476
• Log P: 2.604171
• Molar Refractivity: 101.0085 cm^3
• Polarizability: 38.544468 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.01
• LOG S: -5.42
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2