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

• ChemBase ID: 641264
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N8/c19-18-24-16-15(20-10-21-16)17(25-18)26-7-3-4-11(9-26)8-14-22-12-5-1-2-6-13(12)23-14/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)(H3,19,20,21,24,25)
• InChIKey: PNVUUOPLUKFUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.740941
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5282778
• LogD (pH = 7.4): 2.1432776
• Log P: 2.2013974
• Molar Refractivity: 100.6194 cm^3
• Polarizability: 38.62314 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -5.31
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 3